1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C19H19ClN2O4S3 — CID 2366566

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H19ClN2O4S3/c1-27-11-10-16(22-29(24,25)14-8-6-13(20)7-9-14)19(23)26-12-18-21-15-4-2-3-5-17(15)28-18/h2-9,16,22H,10-12H2,1H3/t16-/m0/s1
InChIKeyUNXDQTBPQWBJIU-INIZCTEOSA-N
MW471.03 g/mol
LogP4.09
Rot. Bonds9

About 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 2366566) has the molecular formula C19H19ClN2O4S3 and a molecular weight of 471.03 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID2366566
Molecular FormulaC19H19ClN2O4S3
Molecular Weight471.03 g/mol
Exact Mass470.02
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C19H19ClN2O4S3/c1-27-11-10-16(22-29(24,25)14-8-6-13(20)7-9-14)19(23)26-12-18-21-15-4-2-3-5-17(15)28-18/h2-9,16,22H,10-12H2,1H3/t16-/m0/s1
InChIKeyUNXDQTBPQWBJIU-INIZCTEOSA-N
XLogP4.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4002334
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
(6-chloro-3-pyridinyl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 43050042
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 2366566) is 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is UNXDQTBPQWBJIU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19ClN2O4S3/c1-27-11-10-16(22-29(24,25)14-8-6-13(20)7-9-14)19(23)26-12-18-21-15-4-2-3-5-17(15)28-18/h2-9,16,22H,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 471.03 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2366566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).