ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate

C9H11ClN2O3S — CID 10515652

IUPACethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C(C)Cl)n1
InChIInChI=1S/C9H11ClN2O3S/c1-3-15-8(14)6-4-16-9(11-6)12-7(13)5(2)10/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyGWLJVVLDNHPJQA-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate (PubChem CID 10515652) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
PubChem CID10515652
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Nameethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C(C)Cl)n1
InChIInChI=1S/C9H11ClN2O3S/c1-3-15-8(14)6-4-16-9(11-6)12-7(13)5(2)10/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyGWLJVVLDNHPJQA-UHFFFAOYSA-N
XLogP1.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51146422
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl 2-[(2-methyl-4-propan-2-yl-1,3-thiazole-5-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 75357207
ethyl 2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55555267
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 121167340
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-[(1-propan-2-ylcyclopropyl)methylamino]-1,3-thiazole-4-carboxylate
CID 114114672
ethyl 2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80568153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate (CID 10515652) is ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C(C)Cl)n1.
What is the InChIKey of ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GWLJVVLDNHPJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-3-15-8(14)6-4-16-9(11-6)12-7(13)5(2)10/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 262.72 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10515652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).