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

C21H18N4O2S2 — CID 135930930

IUPAC(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccccc3)sc2c1
InChIInChI=1S/C21H18N4O2S2/c1-12-18-19(13-6-4-3-5-7-13)28-11-17(26)23-20(18)25(24-12)21-22-15-9-8-14(27-2)10-16(15)29-21/h3-10,19H,11H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyYHUBHIDBPRCPAX-LJQANCHMSA-N
MW422.54 g/mol
LogP4.57
Rot. Bonds3

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

(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135930930) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135930930
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccccc3)sc2c1
InChIInChI=1S/C21H18N4O2S2/c1-12-18-19(13-6-4-3-5-7-13)28-11-17(26)23-20(18)25(24-12)21-22-15-9-8-14(27-2)10-16(15)29-21/h3-10,19H,11H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeyYHUBHIDBPRCPAX-LJQANCHMSA-N
XLogP4.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930933
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
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)-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
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)-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-pyridin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793859
(4R)-4-(3-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793560
(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
(4R)-4-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793559

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (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) is (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccccc3)sc2c1.
What is the InChIKey of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is YHUBHIDBPRCPAX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-12-18-19(13-6-4-3-5-7-13)28-11-17(26)23-20(18)25(24-12)21-22-15-9-8-14(27-2)10-16(15)29-21/h3-10,19H,11H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 422.54 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135930930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).