ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

C16H15N3O3S2 — CID 17476962

IUPACethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sccc2-n2cccc2)nc1C
InChIInChI=1S/C16H15N3O3S2/c1-3-22-15(21)12-10(2)17-16(24-12)18-14(20)13-11(6-9-23-13)19-7-4-5-8-19/h4-9H,3H2,1-2H3,(H,17,18,20)
InChIKeyADEFDXHUGMZVMD-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.73
Rot. Bonds5

About ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 17476962) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID17476962
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Nameethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2sccc2-n2cccc2)nc1C
InChIInChI=1S/C16H15N3O3S2/c1-3-22-15(21)12-10(2)17-16(24-12)18-14(20)13-11(6-9-23-13)19-7-4-5-8-19/h4-9H,3H2,1-2H3,(H,17,18,20)
InChIKeyADEFDXHUGMZVMD-UHFFFAOYSA-N
XLogP3.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 17476962) is ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2sccc2-n2cccc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ADEFDXHUGMZVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-3-22-15(21)12-10(2)17-16(24-12)18-14(20)13-11(6-9-23-13)19-7-4-5-8-19/h4-9H,3H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17476962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).