[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone

C14H10BrClFNOS2 — CID 99986131

IUPAC[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCS[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrClFNOS2/c15-9-7-8(1-2-10(9)17)14-18(5-6-20-14)13(19)11-3-4-12(16)21-11/h1-4,7,14H,5-6H2/t14-/m0/s1
InChIKeyCHAVTFFUYCTJOP-AWEZNQCLSA-N
MW406.73 g/mol
LogP5.19
Rot. Bonds2

About [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone

[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone (PubChem CID 99986131) has the molecular formula C14H10BrClFNOS2 and a molecular weight of 406.73 g/mol. Its IUPAC name is [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone
PubChem CID99986131
Molecular FormulaC14H10BrClFNOS2
Molecular Weight406.73 g/mol
Exact Mass404.91
IUPAC Name[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone
SMILESO=C(c1ccc(Cl)s1)N1CCS[C@H]1c1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrClFNOS2/c15-9-7-8(1-2-10(9)17)14-18(5-6-20-14)13(19)11-3-4-12(16)21-11/h1-4,7,14H,5-6H2/t14-/m0/s1
InChIKeyCHAVTFFUYCTJOP-AWEZNQCLSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 44443765
5-bromo-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 898978
5-bromo-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 31510526
3-bromo-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 7995527
2-(4-Chlorophenyl)pyrrolidinyl 2-thienyl ketone
CID 42953211
2-(2-Chlorophenyl)pyrrolidinyl 2-thienyl ketone
CID 45924460
5-bromo-2-chloro-N-(thiophen-3-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 49717172
(2-chloro-4-fluorophenyl)-[(3R)-3-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 164636188
(2-chloro-4-fluorophenyl)-[(3S)-3-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 164640069
N-[(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 46590836
4-Bromo-thiophene-2-carboxylic acid [2-(4-fluorophenyl)-ethyl]-methyl-amide
CID 86601000
3-bromo-N-[2-(4-chlorophenyl)-2,2-difluoroethyl]thiophene-2-carboxamide
CID 117679258

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone (CID 99986131) is [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone is O=C(c1ccc(Cl)s1)N1CCS[C@H]1c1ccc(F)c(Br)c1.
What is the InChIKey of [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone?
The InChIKey is CHAVTFFUYCTJOP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H10BrClFNOS2/c15-9-7-8(1-2-10(9)17)14-18(5-6-20-14)13(19)11-3-4-12(16)21-11/h1-4,7,14H,5-6H2/t14-/m0/s1.
What are the key properties of [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone?
[(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone has a molecular weight of 406.73 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-bromo-4-fluorophenyl)-1,3-thiazolidin-3-yl]-(5-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 99986131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).