(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione

C16H14ClNOS2 — CID 143455789

IUPAC(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione
SMILESCOc1ccccc1[C@H]1SCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c1-19-14-5-3-2-4-11(14)16-12-8-10(17)6-7-13(12)18-15(20)9-21-16/h2-8,16H,9H2,1H3,(H,18,20)/t16-/m1/s1
InChIKeyGWKYQFXUILOFDH-MRXNPFEDSA-N
MW335.88 g/mol
LogP4.92
Rot. Bonds2

About (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione

(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione (PubChem CID 143455789) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione.

Molecular Properties

Compound Name(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione
PubChem CID143455789
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC Name(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione
SMILESCOc1ccccc1[C@H]1SCC(=S)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNOS2/c1-19-14-5-3-2-4-11(14)16-12-8-10(17)6-7-13(12)18-15(20)9-21-16/h2-8,16H,9H2,1H3,(H,18,20)/t16-/m1/s1
InChIKeyGWKYQFXUILOFDH-MRXNPFEDSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
7-chloro-5-(2,3-dimethylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 11109930
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1,5-dihydro-4,1-benzothiazepine-2-thione
CID 58765992
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
(2R,5R)-7-chloro-5-(2-chlorophenyl)-1,2,3,5-tetrahydro-4,1-benzothiazepin-2-ol
CID 124638423
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
6-chloro-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714479
(4R)-6-chloro-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949171
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione?
The IUPAC name of (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione (CID 143455789) is (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione.
What is the SMILES notation for (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione?
The canonical SMILES for (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione is COc1ccccc1[C@H]1SCC(=S)Nc2ccc(Cl)cc21.
What is the InChIKey of (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione?
The InChIKey is GWKYQFXUILOFDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14ClNOS2/c1-19-14-5-3-2-4-11(14)16-12-8-10(17)6-7-13(12)18-15(20)9-21-16/h2-8,16H,9H2,1H3,(H,18,20)/t16-/m1/s1.
What are the key properties of (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione?
(5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione has a molecular weight of 335.88 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-5-(2-methoxyphenyl)-1,5-dihydro-4,1-benzothiazepine-2-thione is sourced from PubChem (CID 143455789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).