ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate

C23H18N2O5S — CID 39044279

IUPACethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)nc1C
InChIInChI=1S/C23H18N2O5S/c1-3-29-22(28)19-13(2)24-23(31-19)25-20(26)15-10-8-14(9-11-15)17-12-16-6-4-5-7-18(16)30-21(17)27/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyKXVGNVQGTDQZOP-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.65
Rot. Bonds5

About ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 39044279) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID39044279
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Nameethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)nc1C
InChIInChI=1S/C23H18N2O5S/c1-3-29-22(28)19-13(2)24-23(31-19)25-20(26)15-10-8-14(9-11-15)17-12-16-6-4-5-7-18(16)30-21(17)27/h4-12H,3H2,1-2H3,(H,24,25,26)
InChIKeyKXVGNVQGTDQZOP-UHFFFAOYSA-N
XLogP4.65
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266801
4-(2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)benzamide
CID 942201
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199
ethyl 4-methyl-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2309201
ethyl 4-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18149014
N-(2-methoxyphenyl)-4-(2-oxochromen-3-yl)benzamide
CID 2958481
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
CID 2001935
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1126047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate (CID 39044279) is ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KXVGNVQGTDQZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-3-29-22(28)19-13(2)24-23(31-19)25-20(26)15-10-8-14(9-11-15)17-12-16-6-4-5-7-18(16)30-21(17)27/h4-12H,3H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 4.65, 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-[[4-(2-oxochromen-3-yl)benzoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39044279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).