(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H18N4O4S2 — CID 135930933

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H18N4O4S2/c1-11-19-20(12-3-6-15-16(7-12)30-10-29-15)31-9-18(27)24-21(19)26(25-11)22-23-14-5-4-13(28-2)8-17(14)32-22/h3-8,20H,9-10H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyLUELBQYNMNYNEP-FQEVSTJZSA-N
MW466.54 g/mol
LogP4.30
Rot. Bonds3

About (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135930933) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135930933
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C22H18N4O4S2/c1-11-19-20(12-3-6-15-16(7-12)30-10-29-15)31-9-18(27)24-21(19)26(25-11)22-23-14-5-4-13(28-2)8-17(14)32-22/h3-8,20H,9-10H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyLUELBQYNMNYNEP-FQEVSTJZSA-N
XLogP4.30
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
(4R)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758654
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807596
(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
4-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135656045
(4S)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136766602
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793002
(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
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
1-(1,3-benzothiazol-2-yl)-4-(3-bromophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823443
(4S)-4-(3,4-diethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758620
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135930933) is (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LUELBQYNMNYNEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-11-19-20(12-3-6-15-16(7-12)30-10-29-15)31-9-18(27)24-21(19)26(25-11)22-23-14-5-4-13(28-2)8-17(14)32-22/h3-8,20H,9-10H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 466.54 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135930933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).