methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate

C14H13ClN2O3S — CID 106696757

IUPACmethyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccccc2Cl)sc1C(C)=O
InChIInChI=1S/C14H13ClN2O3S/c1-8(18)12-11(13(19)20-2)17-14(21-12)16-7-9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyNVXQAEARQZVBIX-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.40
Rot. Bonds5

About methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 106696757) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
PubChem CID106696757
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCc2ccccc2Cl)sc1C(C)=O
InChIInChI=1S/C14H13ClN2O3S/c1-8(18)12-11(13(19)20-2)17-14(21-12)16-7-9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyNVXQAEARQZVBIX-UHFFFAOYSA-N
XLogP3.40
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-[(4-methylphenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696849
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
2-[(2-chlorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306604
methyl 5-acetyl-2-(1,2-oxazol-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 106697919
methyl 5-acetyl-2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazole-4-carboxylate
CID 106696783
methyl 5-acetyl-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 106696459
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
methyl 2-(2-acetamidoethylamino)-5-acetyl-1,3-thiazole-4-carboxylate
CID 106697022
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342
methyl 3-bromo-6-chloro-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxylate
CID 87341700
methyl 5-acetyl-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106696667

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate (CID 106696757) is methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCc2ccccc2Cl)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is NVXQAEARQZVBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8(18)12-11(13(19)20-2)17-14(21-12)16-7-9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).