(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C13H9ClFNO3S2 — CID 61143467

IUPAC(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H9ClFNO3S2/c14-10-7-2-1-6(15)3-9(7)21-11(10)12(17)16-5-20-4-8(16)13(18)19/h1-3,8H,4-5H2,(H,18,19)/t8-/m0/s1
InChIKeyWYCZMJZHRVOREZ-QMMMGPOBSA-N
MW345.80 g/mol
LogP3.29
Rot. Bonds2

About (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61143467) has the molecular formula C13H9ClFNO3S2 and a molecular weight of 345.80 g/mol. Its IUPAC name is (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61143467
Molecular FormulaC13H9ClFNO3S2
Molecular Weight345.80 g/mol
Exact Mass344.97
IUPAC Name(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H9ClFNO3S2/c14-10-7-2-1-6(15)3-9(7)21-11(10)12(17)16-5-20-4-8(16)13(18)19/h1-3,8H,4-5H2,(H,18,19)/t8-/m0/s1
InChIKeyWYCZMJZHRVOREZ-QMMMGPOBSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(3-chloro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143585
3-(5-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43172251
(4R)-3-(5-fluoro-2-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 115298473
3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55144207
(4R)-3-(2-amino-5-fluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161523
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
3-[(2-chloro-4-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184642
3-chloro-N'-(cyclopropanecarbonyl)-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 26586793
3-(3,4,5-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63184099
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
3-(5-fluoropyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104785479

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 61143467) is (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WYCZMJZHRVOREZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H9ClFNO3S2/c14-10-7-2-1-6(15)3-9(7)21-11(10)12(17)16-5-20-4-8(16)13(18)19/h1-3,8H,4-5H2,(H,18,19)/t8-/m0/s1.
What are the key properties of (4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 345.80 g/mol, XLogP of 3.29, 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-6-fluoro-1-benzothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61143467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).