(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid

C19H19ClN2O4S3 — CID 10276953

IUPAC(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)C(=O)O
InChIInChI=1S/C19H19ClN2O4S3/c1-11(2)17(18(23)24)22-29(25,26)14-7-8-15-16(9-14)28-19(21-15)27-10-12-3-5-13(20)6-4-12/h3-9,11,17,22H,10H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyZSMQXLOQOBVDMP-QGZVFWFLSA-N
MW471.03 g/mol
LogP4.63
Rot. Bonds8

About (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 10276953) has the molecular formula C19H19ClN2O4S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID10276953
Molecular FormulaC19H19ClN2O4S3
Molecular Weight471.03 g/mol
Exact Mass470.02
IUPAC Name(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)C(=O)O
InChIInChI=1S/C19H19ClN2O4S3/c1-11(2)17(18(23)24)22-29(25,26)14-7-8-15-16(9-14)28-19(21-15)27-10-12-3-5-13(20)6-4-12/h3-9,11,17,22H,10H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyZSMQXLOQOBVDMP-QGZVFWFLSA-N
XLogP4.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 10199496
(2S)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2556147
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid (CID 10276953) is (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZSMQXLOQOBVDMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19ClN2O4S3/c1-11(2)17(18(23)24)22-29(25,26)14-7-8-15-16(9-14)28-19(21-15)27-10-12-3-5-13(20)6-4-12/h3-9,11,17,22H,10H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 471.03 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).