2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid

C10H8BrClN2O2S2 — CID 80688292

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H8BrClN2O2S2/c1-14(3-6-2-5(11)4-17-6)10-13-8(12)7(18-10)9(15)16/h2,4H,3H2,1H3,(H,15,16)
InChIKeyNDKMZWSQLABFMM-UHFFFAOYSA-N
MW367.68 g/mol
LogP3.96
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid

2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid (PubChem CID 80688292) has the molecular formula C10H8BrClN2O2S2 and a molecular weight of 367.68 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
PubChem CID80688292
Molecular FormulaC10H8BrClN2O2S2
Molecular Weight367.68 g/mol
Exact Mass365.89
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESCN(Cc1cc(Br)cs1)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H8BrClN2O2S2/c1-14(3-6-2-5(11)4-17-6)10-13-8(12)7(18-10)9(15)16/h2,4H,3H2,1H3,(H,15,16)
InChIKeyNDKMZWSQLABFMM-UHFFFAOYSA-N
XLogP3.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[ethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687541
4-chloro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80693605
4-chloro-2-[furan-2-ylmethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 78979678
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
4-chloro-2-[(2-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979407
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 64623899
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553737
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N-methylpyrazin-2-amine
CID 61362401
4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80687094
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N,2,5-trimethylpyrimidin-4-amine
CID 63729831
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-4-ethyl-N-methyl-1,3-thiazol-2-amine
CID 62766846
3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703207

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid (CID 80688292) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid is CN(Cc1cc(Br)cs1)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid?
The InChIKey is NDKMZWSQLABFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O2S2/c1-14(3-6-2-5(11)4-17-6)10-13-8(12)7(18-10)9(15)16/h2,4H,3H2,1H3,(H,15,16).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid has a molecular weight of 367.68 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80688292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).