2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

C18H16BrNO4S — CID 36687936

IUPAC2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESCOc1ccc([C@H]2SCCN2C(=O)c2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C18H16BrNO4S/c1-24-15-7-6-11(10-14(15)19)17-20(8-9-25-17)16(21)12-4-2-3-5-13(12)18(22)23/h2-7,10,17H,8-9H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyAONYWXCKXHBBLV-QGZVFWFLSA-N
MW422.30 g/mol
LogP4.04
Rot. Bonds4

About 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid

2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (PubChem CID 36687936) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
PubChem CID36687936
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Name2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
SMILESCOc1ccc([C@H]2SCCN2C(=O)c2ccccc2C(=O)O)cc1Br
InChIInChI=1S/C18H16BrNO4S/c1-24-15-7-6-11(10-14(15)19)17-20(8-9-25-17)16(21)12-4-2-3-5-13(12)18(22)23/h2-7,10,17H,8-9H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyAONYWXCKXHBBLV-QGZVFWFLSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329915
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122329922
2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
CID 4063317
3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668
2-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 44785158
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
CID 122329907
2-[(2S)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 748319
[2-(difluoromethylsulfanyl)phenyl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122345707
2-(3-bromo-4-methoxyphenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 45153968
[4-(3-benzoyl-1,3-thiazolidin-2-yl)-2-methoxyphenyl] benzoate
CID 10409832
(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 122329964
(2-methoxy-3-pyridinyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
CID 122329222

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The IUPAC name of 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid (CID 36687936) is 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid.
What is the SMILES notation for 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The canonical SMILES for 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is COc1ccc([C@H]2SCCN2C(=O)c2ccccc2C(=O)O)cc1Br.
What is the InChIKey of 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
The InChIKey is AONYWXCKXHBBLV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-24-15-7-6-11(10-14(15)19)17-20(8-9-25-17)16(21)12-4-2-3-5-13(12)18(22)23/h2-7,10,17H,8-9H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid?
2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid has a molecular weight of 422.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid is sourced from PubChem (CID 36687936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).