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

C21H18N4O3S2 — CID 135930954

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1O
InChIInChI=1S/C21H18N4O3S2/c1-11-18-19(12-7-8-15(28-2)14(26)9-12)29-10-17(27)23-20(18)25(24-11)21-22-13-5-3-4-6-16(13)30-21/h3-9,19,26H,10H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyJFUXATSNOPTCAF-IBGZPJMESA-N
MW438.53 g/mol
LogP4.28
Rot. Bonds3

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

(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135930954) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135930954
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1O
InChIInChI=1S/C21H18N4O3S2/c1-11-18-19(12-7-8-15(28-2)14(26)9-12)29-10-17(27)23-20(18)25(24-11)21-22-13-5-3-4-6-16(13)30-21/h3-9,19,26H,10H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyJFUXATSNOPTCAF-IBGZPJMESA-N
XLogP4.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807101
1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823425
1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823443
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136766599
4-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823429
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823419
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930930
2-[4-[(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide
CID 136807133
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893145
(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807165
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893139

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135930954) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1O.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JFUXATSNOPTCAF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-11-18-19(12-7-8-15(28-2)14(26)9-12)29-10-17(27)23-20(18)25(24-11)21-22-13-5-3-4-6-16(13)30-21/h3-9,19,26H,10H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 438.53 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135930954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).