(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid

C12H8BrNO2S — CID 82308815

IUPAC(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(-c2ccccc2Br)s1
InChIInChI=1S/C12H8BrNO2S/c13-10-4-2-1-3-9(10)12-14-7-8(17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+
InChIKeyMIPWSUBGJUAEOL-AATRIKPKSA-N
MW310.17 g/mol
LogP3.67
Rot. Bonds3

About (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82308815) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82308815
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(-c2ccccc2Br)s1
InChIInChI=1S/C12H8BrNO2S/c13-10-4-2-1-3-9(10)12-14-7-8(17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+
InChIKeyMIPWSUBGJUAEOL-AATRIKPKSA-N
XLogP3.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 69008565
(E)-3-(2-chloro-1,3-thiazol-5-yl)prop-2-enoic acid
CID 68877521
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719
(E)-3-(8-bromoimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 82529321
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
1-[2-(2-bromophenyl)-1,3-thiazol-5-yl]ethanamine
CID 62653548
2-[2-(2-bromophenyl)-1,3-thiazol-5-yl]ethanamine
CID 82307426
2-(2-bromophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114359471
3-[2-[[2-(2-methylphenyl)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907831
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311
(E)-N-(3-methylsulfonylphenyl)-3-(2-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 129260010

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82308815) is (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(-c2ccccc2Br)s1.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is MIPWSUBGJUAEOL-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-10-4-2-1-3-9(10)12-14-7-8(17-12)5-6-11(15)16/h1-7H,(H,15,16)/b6-5+.
What are the key properties of (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 310.17 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromophenyl)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82308815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).