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

C14H15ClN2O3S — CID 138003767

IUPAC2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C14H15ClN2O3S/c1-17(7-13-16-11(8-21-13)14(18)19)6-9-5-10(15)3-4-12(9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyKOFHNVBENHLNOF-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.14
Rot. Bonds6

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

2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 138003767) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID138003767
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1CN(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C14H15ClN2O3S/c1-17(7-13-16-11(8-21-13)14(18)19)6-9-5-10(15)3-4-12(9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyKOFHNVBENHLNOF-UHFFFAOYSA-N
XLogP3.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
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CID 120641408
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
N'-[(5-chloro-2-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62592250
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(4-chlorophenyl)-N,2-dimethylpropanamide
CID 55870773
methyl 6-[(5-chloro-2-methoxyphenyl)methyl-methylcarbamoyl]pyridine-3-carboxylate
CID 32762970
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 32761494
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107828
[2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 60921813
2-[3-[2-(2,3-dimethoxyphenoxy)-5-fluorophenyl]-2-oxopropyl]-1,3-thiazole-4-carboxylic acid
CID 58541411
2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 138003767) is 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid is COc1ccc(Cl)cc1CN(C)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KOFHNVBENHLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-17(7-13-16-11(8-21-13)14(18)19)6-9-5-10(15)3-4-12(9)20-2/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 326.81 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 138003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).