(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C13H10ClNO3S2 — CID 61143585

IUPAC(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClNO3S2/c14-10-7-3-1-2-4-9(7)20-11(10)12(16)15-6-19-5-8(15)13(17)18/h1-4,8H,5-6H2,(H,17,18)/t8-/m0/s1
InChIKeyPEWANYYDCXNDOZ-QMMMGPOBSA-N
MW327.81 g/mol
LogP3.15
Rot. Bonds2

About (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61143585) has the molecular formula C13H10ClNO3S2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61143585
Molecular FormulaC13H10ClNO3S2
Molecular Weight327.81 g/mol
Exact Mass326.98
IUPAC Name(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H10ClNO3S2/c14-10-7-3-1-2-4-9(7)20-11(10)12(16)15-6-19-5-8(15)13(17)18/h1-4,8H,5-6H2,(H,17,18)/t8-/m0/s1
InChIKeyPEWANYYDCXNDOZ-QMMMGPOBSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143467
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
4-[(3-chloro-1-benzothiophen-2-yl)methyl]thiomorpholine-3-carboxylic acid
CID 82905466
(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63659636
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(4R)-3-(3-ethylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61389230
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
3-(4-oxochromene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43095251
ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 61143585) is (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PEWANYYDCXNDOZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H10ClNO3S2/c14-10-7-3-1-2-4-9(7)20-11(10)12(16)15-6-19-5-8(15)13(17)18/h1-4,8H,5-6H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61143585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).