2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid

C11H10BrNO8S — CID 174699186

IUPAC2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1nc(Br)sc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H10BrNO8S/c12-11-13-7(3(9(18)19)1-5(14)15)8(22-11)4(10(20)21)2-6(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyMPJAYKINUNFLFX-UHFFFAOYSA-N
MW396.17 g/mol
LogP1.19
Rot. Bonds8

About 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid

2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid (PubChem CID 174699186) has the molecular formula C11H10BrNO8S and a molecular weight of 396.17 g/mol. Its IUPAC name is 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid
PubChem CID174699186
Molecular FormulaC11H10BrNO8S
Molecular Weight396.17 g/mol
Exact Mass394.93
IUPAC Name2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1nc(Br)sc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H10BrNO8S/c12-11-13-7(3(9(18)19)1-5(14)15)8(22-11)4(10(20)21)2-6(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyMPJAYKINUNFLFX-UHFFFAOYSA-N
XLogP1.19
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid?
The IUPAC name of 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid (CID 174699186) is 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid.
What is the SMILES notation for 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid?
The canonical SMILES for 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid is O=C(O)CC(C(=O)O)c1nc(Br)sc1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid?
The InChIKey is MPJAYKINUNFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO8S/c12-11-13-7(3(9(18)19)1-5(14)15)8(22-11)4(10(20)21)2-6(16)17/h3-4H,1-2H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid?
2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid has a molecular weight of 396.17 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid is sourced from PubChem (CID 174699186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).