methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C47H45Cl2N13O5S2 — CID 143211807

About methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 143211807) has the molecular formula C47H45Cl2N13O5S2 and a molecular weight of 1007.00 g/mol. Its IUPAC name is methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 143211807
• Molecular Formula: C47H45Cl2N13O5S2
• Molecular Weight: 1007.00 g/mol
• Exact Mass: 1005.25
• IUPAC Name: methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.[H]/N=C/C(=C\N=C\CC)c1nn(-c2ccccc2Cl)c2c1CCc1nc(NC(=O)OCCN3CCOCC3)sc1-2
• InChI: InChI=1S/C27H30ClN7O3S.C20H15ClN6O2S/c1-2-9-30-17-18(16-29)23-19-7-8-21-25(24(19)35(33-23)22-6-4-3-5-20(22)28)39-26(31-21)32-27(36)38-15-12-34-10-13-37-14-11-34;1-29-20(28)25-19-24-14-7-6-12-16(11-8-22-10-23-9-11)26-27(17(12)18(14)30-19)15-5-3-2-4-13(15)21/h3-6,9,16-17,29H,2,7-8,10-15H2,1H3,(H,31,32,36);2-5,8-10H,6-7H2,1H3,(H,24,25,28)/b18-17+,29-16+,30-9+
• InChIKey: ZOODYBAWJAVPNE-BVNPIYRDSA-N
• XLogP: 9.48
• TPSA: 212.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.00
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 143211807) is methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.[H]/N=C/C(=C\N=C\CC)c1nn(-c2ccccc2Cl)c2c1CCc1nc(NC(=O)OCCN3CCOCC3)sc1-2.

What is the InChIKey of methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is ZOODYBAWJAVPNE-BVNPIYRDSA-N. The full InChI is InChI=1S/C27H30ClN7O3S.C20H15ClN6O2S/c1-2-9-30-17-18(16-29)23-19-7-8-21-25(24(19)35(33-23)22-6-4-3-5-20(22)28)39-26(31-21)32-27(36)38-15-12-34-10-13-37-14-11-34;1-29-20(28)25-19-24-14-7-6-12-16(11-8-22-10-23-9-11)26-27(17(12)18(14)30-19)15-5-3-2-4-13(15)21/h3-6,9,16-17,29H,2,7-8,10-15H2,1H3,(H,31,32,36);2-5,8-10H,6-7H2,1H3,(H,24,25,28)/b18-17+,29-16+,30-9+;.

What are the key properties of methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 1007.00 g/mol, XLogP of 9.48, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;2-morpholin-4-ylethyl N-[1-(2-chlorophenyl)-3-[(E)-3-imino-1-(propylideneamino)prop-1-en-2-yl]-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 143211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).