S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate

C110H94Cl3FN22O5S10 — CID 157371135

About S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate

S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate (PubChem CID 157371135) has the molecular formula C110H94Cl3FN22O5S10 and a molecular weight of 2250.14 g/mol. Its IUPAC name is S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate.

Molecular Properties

• Compound Name: S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate
• PubChem CID: 157371135
• Molecular Formula: C110H94Cl3FN22O5S10
• Molecular Weight: 2250.14 g/mol
• Exact Mass: 2246.40
• IUPAC Name: S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate
• SMILES: CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccccc1Cl)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccccc1F)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccccc1)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccccc1Cl)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccccc1Cl)CC2
• InChI: InChI=1S/C23H19ClN4OS2.C23H19FN4OS2.C22H18ClN5OS2.C22H19N5OS2.C20H19ClN4OS2/c2*1-2-30-23(29)26-22-25-17-13-12-15-19(14-8-4-3-5-9-14)27-28(20(15)21(17)31-22)18-11-7-6-10-16(18)24;1-2-30-22(29)26-21-25-16-10-9-14-18(13-6-5-11-24-12-13)27-28(19(14)20(16)31-21)17-8-4-3-7-15(17)23;1-2-29-22(28)25-21-24-17-11-10-16-18(14-7-6-12-23-13-14)26-27(19(16)20(17)30-21)15-8-4-3-5-9-15;1-2-27-20(26)23-19-22-14-10-9-12-16(11-7-8-11)24-25(17(12)18(14)28-19)15-6-4-3-5-13(15)21/h2*3-11H,2,12-13H2,1H3,(H,25,26,29);3-8,11-12H,2,9-10H2,1H3,(H,25,26,29);3-9,12-13H,2,10-11H2,1H3,(H,24,25,28);3-6,11H,2,7-10H2,1H3,(H,22,23,26)
• InChIKey: BJTWGQWYZDPVIB-UHFFFAOYSA-N
• XLogP: 30.33
• TPSA: 324.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2250.14
LogP ≤ 5	30.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate?

The IUPAC name of S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate (CID 157371135) is S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate.

What is the SMILES notation for S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate?

The canonical SMILES for S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate is CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccccc1Cl)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3ccccc3)nn1-c1ccccc1F)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccccc1)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccccc1Cl)CC2.CCSC(=O)Nc1nc2c(s1)-c1c(c(C3CC3)nn1-c1ccccc1Cl)CC2.

What is the InChIKey of S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate?

The InChIKey is BJTWGQWYZDPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS2.C23H19FN4OS2.C22H18ClN5OS2.C22H19N5OS2.C20H19ClN4OS2/c2*1-2-30-23(29)26-22-25-17-13-12-15-19(14-8-4-3-5-9-14)27-28(20(15)21(17)31-22)18-11-7-6-10-16(18)24;1-2-30-22(29)26-21-25-16-10-9-14-18(13-6-5-11-24-12-13)27-28(19(14)20(16)31-21)17-8-4-3-7-15(17)23;1-2-29-22(28)25-21-24-17-11-10-16-18(14-7-6-12-23-13-14)26-27(19(16)20(17)30-21)15-8-4-3-5-9-15;1-2-27-20(26)23-19-22-14-10-9-12-16(11-7-8-11)24-25(17(12)18(14)28-19)15-6-4-3-5-13(15)21/h2*3-11H,2,12-13H2,1H3,(H,25,26,29);3-8,11-12H,2,9-10H2,1H3,(H,25,26,29);3-9,12-13H,2,10-11H2,1H3,(H,24,25,28);3-6,11H,2,7-10H2,1H3,(H,22,23,26).

What are the key properties of S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate?

S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate has a molecular weight of 2250.14 g/mol, XLogP of 30.33, 20 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl N-[1-(2-chlorophenyl)-3-cyclopropyl-4,5-dihydropyrazolo[4,3-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-chlorophenyl)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-[1-(2-fluorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamothioate;S-ethyl N-(1-phenyl-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioate is sourced from PubChem (CID 157371135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).