ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate

C15H14ClN3O4S — CID 4874446

IUPACethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(NC(=O)c2ccccc2)C(=O)CCl)n1
InChIInChI=1S/C15H14ClN3O4S/c1-2-23-14(22)11-9-24-15(17-11)19(12(20)8-16)18-13(21)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,21)
InChIKeyBKYVODLTIQVMTA-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate

ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 4874446) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID4874446
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N(NC(=O)c2ccccc2)C(=O)CCl)n1
InChIInChI=1S/C15H14ClN3O4S/c1-2-23-14(22)11-9-24-15(17-11)19(12(20)8-16)18-13(21)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,21)
InChIKeyBKYVODLTIQVMTA-UHFFFAOYSA-N
XLogP2.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(4-chlorobenzoyl)amino]-(phenylcarbamoyl)amino]-1,3-thiazole-4-carboxylate
CID 1497931
ethyl 2-[[(4-chlorobenzoyl)amino]-[(4-chlorophenyl)carbamoyl]amino]-1,3-thiazole-4-carboxylate
CID 1497929
ethyl 2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylate
CID 80569603
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
CID 168985808
ethyl 2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568795
chloroethane;ethyl benzoate
CID 91175503
ethyl 2-(N-benzyl-4-cyanoanilino)-1,3-thiazole-4-carboxylate
CID 135354127
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 67071923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate (CID 4874446) is ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N(NC(=O)c2ccccc2)C(=O)CCl)n1.
What is the InChIKey of ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BKYVODLTIQVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-2-23-14(22)11-9-24-15(17-11)19(12(20)8-16)18-13(21)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,21).
What are the key properties of ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 367.81 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4874446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).