1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H20N4O4S2 — CID 135823451

IUPAC1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C22H20N4O4S2/c1-11-18-20(12-8-14(29-2)19(28)15(9-12)30-3)31-10-17(27)24-21(18)26(25-11)22-23-13-6-4-5-7-16(13)32-22/h4-9,20,28H,10H2,1-3H3,(H,24,27)
InChIKeyCPMUBEPZDPYQMM-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.29
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135823451) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135823451
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C22H20N4O4S2/c1-11-18-20(12-8-14(29-2)19(28)15(9-12)30-3)31-10-17(27)24-21(18)26(25-11)22-23-13-6-4-5-7-16(13)32-22/h4-9,20,28H,10H2,1-3H3,(H,24,27)
InChIKeyCPMUBEPZDPYQMM-UHFFFAOYSA-N
XLogP4.29
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135823451) is 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is CPMUBEPZDPYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-11-18-20(12-8-14(29-2)19(28)15(9-12)30-3)31-10-17(27)24-21(18)26(25-11)22-23-13-6-4-5-7-16(13)32-22/h4-9,20,28H,10H2,1-3H3,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 468.56 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135823451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).