(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C12H12Br2N2O4S — CID 103416236

IUPAC(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(NC(=O)N2CSC[C@H]2C(=O)O)c(Br)cc1Br
InChIInChI=1S/C12H12Br2N2O4S/c1-20-10-3-8(6(13)2-7(10)14)15-12(19)16-5-21-4-9(16)11(17)18/h2-3,9H,4-5H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyBFVBGDLPMRAKGX-VIFPVBQESA-N
MW440.11 g/mol
LogP3.21
Rot. Bonds3

About (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 103416236) has the molecular formula C12H12Br2N2O4S and a molecular weight of 440.11 g/mol. Its IUPAC name is (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID103416236
Molecular FormulaC12H12Br2N2O4S
Molecular Weight440.11 g/mol
Exact Mass437.89
IUPAC Name(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(NC(=O)N2CSC[C@H]2C(=O)O)c(Br)cc1Br
InChIInChI=1S/C12H12Br2N2O4S/c1-20-10-3-8(6(13)2-7(10)14)15-12(19)16-5-21-4-9(16)11(17)18/h2-3,9H,4-5H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyBFVBGDLPMRAKGX-VIFPVBQESA-N
XLogP3.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.11
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183423
(4R)-3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107593278
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107629310
(4R)-3-[(2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196484
(4R)-3-[(2,5-difluoro-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103586681
(4R)-3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65437388
3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113295957
3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65436999
(4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107602169
3-[(2,3-dimethylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61200074
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 103416236) is (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is COc1cc(NC(=O)N2CSC[C@H]2C(=O)O)c(Br)cc1Br.
What is the InChIKey of (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BFVBGDLPMRAKGX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12Br2N2O4S/c1-20-10-3-8(6(13)2-7(10)14)15-12(19)16-5-21-4-9(16)11(17)18/h2-3,9H,4-5H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 440.11 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 103416236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).