methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate

C12H11ClN2O4S3 — CID 124855695

IUPACmethyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1CSCN1S(=O)(=O)c1c(Cl)ccc2scnc12
InChIInChI=1S/C12H11ClN2O4S3/c1-19-12(16)8-4-20-6-15(8)22(17,18)11-7(13)2-3-9-10(11)14-5-21-9/h2-3,5,8H,4,6H2,1H3/t8-/m1/s1
InChIKeyZNNZGEBKAYUHRS-MRVPVSSYSA-N
MW378.88 g/mol
LogP2.19
Rot. Bonds3

About methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate

methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 124855695) has the molecular formula C12H11ClN2O4S3 and a molecular weight of 378.88 g/mol. Its IUPAC name is methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
PubChem CID124855695
Molecular FormulaC12H11ClN2O4S3
Molecular Weight378.88 g/mol
Exact Mass377.96
IUPAC Namemethyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@H]1CSCN1S(=O)(=O)c1c(Cl)ccc2scnc12
InChIInChI=1S/C12H11ClN2O4S3/c1-19-12(16)8-4-20-6-15(8)22(17,18)11-7(13)2-3-9-10(11)14-5-21-9/h2-3,5,8H,4,6H2,1H3/t8-/m1/s1
InChIKeyZNNZGEBKAYUHRS-MRVPVSSYSA-N
XLogP2.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
CID 7997286
(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 80704459
methyl 4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 68723865
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
(4R)-3-(3-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61141539
methyl 3-carbonochloridoyl-1,3-thiazolidine-4-carboxylate
CID 3023680
methyl (4R)-3-[[(4R)-4-methoxycarbonyl-1,3-thiazolidin-3-yl]methyl]-1,3-thiazolidine-4-carboxylate
CID 11833733
methyl 3-[(4-chlorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 110190161
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
CID 43699874
3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid
CID 43702638
3-(5-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361506
tert-butyl N-[3-[(5-chloro-1,3-benzothiazol-4-yl)amino]cyclobutyl]carbamate
CID 103759396

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate (CID 124855695) is methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate is COC(=O)[C@H]1CSCN1S(=O)(=O)c1c(Cl)ccc2scnc12.
What is the InChIKey of methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZNNZGEBKAYUHRS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S3/c1-19-12(16)8-4-20-6-15(8)22(17,18)11-7(13)2-3-9-10(11)14-5-21-9/h2-3,5,8H,4,6H2,1H3/t8-/m1/s1.
What are the key properties of methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate?
methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(5-chloro-1,3-benzothiazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 124855695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).