1,3-thiazole-4-carboxylic acid bromide

C4H3BrNO2S- — CID 53314464

IUPAC1,3-thiazole-4-carboxylic acid bromide
SMILESO=C(O)c1cscn1.[Br-]
InChIInChI=1S/C4H3NO2S.BrH/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);1H/p-1
InChIKeyPTPAIKFTQURKHP-UHFFFAOYSA-M
MW209.04 g/mol
LogP-2.15
Rot. Bonds1

About 1,3-thiazole-4-carboxylic acid bromide

1,3-thiazole-4-carboxylic acid bromide (PubChem CID 53314464) has the molecular formula C4H3BrNO2S- and a molecular weight of 209.04 g/mol. Its IUPAC name is 1,3-thiazole-4-carboxylic acid bromide.

Molecular Properties

Compound Name1,3-thiazole-4-carboxylic acid bromide
PubChem CID53314464
Molecular FormulaC4H3BrNO2S-
Molecular Weight209.04 g/mol
Exact Mass207.91
IUPAC Name1,3-thiazole-4-carboxylic acid bromide
SMILESO=C(O)c1cscn1.[Br-]
InChIInChI=1S/C4H3NO2S.BrH/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);1H/p-1
InChIKeyPTPAIKFTQURKHP-UHFFFAOYSA-M
XLogP-2.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-2-(1,3-thiazol-4-yl)acetic acid
CID 13187915
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 175705206
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
2-hydroxy-1-(1,3-thiazol-4-yl)propan-1-one
CID 130672271
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
2,2,3,3,3-pentafluoro-1-(1,3-thiazol-4-yl)propan-1-one
CID 130688334
N-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 154068900
2-methylsulfanyl-1-(1,3-thiazol-4-yl)ethanone
CID 126971676
N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 58337725
1,3-thiazol-4-yl(thietan-3-yl)methanone
CID 164644469
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-4-carboxylic acid bromide?
The IUPAC name of 1,3-thiazole-4-carboxylic acid bromide (CID 53314464) is 1,3-thiazole-4-carboxylic acid bromide.
What is the SMILES notation for 1,3-thiazole-4-carboxylic acid bromide?
The canonical SMILES for 1,3-thiazole-4-carboxylic acid bromide is O=C(O)c1cscn1.[Br-].
What is the InChIKey of 1,3-thiazole-4-carboxylic acid bromide?
The InChIKey is PTPAIKFTQURKHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO2S.BrH/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);1H/p-1.
What are the key properties of 1,3-thiazole-4-carboxylic acid bromide?
1,3-thiazole-4-carboxylic acid bromide has a molecular weight of 209.04 g/mol, XLogP of -2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-4-carboxylic acid bromide is sourced from PubChem (CID 53314464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).