8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one

C28H23N3O3S — CID 177374580

IUPAC8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one
SMILESCCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc12
InChIInChI=1S/C28H23N3O3S/c1-3-33-25-11-7-10-22-16-23(27(32)34-26(22)25)18(2)30-31-28-29-24(17-35-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-17H,3H2,1-2H3,(H,29,31)/b30-18+
InChIKeyZOJSQRGNAWLXNW-UXHLAJHPSA-N
MW481.58 g/mol
LogP6.82
Rot. Bonds7

About 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one

8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one (PubChem CID 177374580) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one
PubChem CID177374580
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one
SMILESCCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc12
InChIInChI=1S/C28H23N3O3S/c1-3-33-25-11-7-10-22-16-23(27(32)34-26(22)25)18(2)30-31-28-29-24(17-35-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-17H,3H2,1-2H3,(H,29,31)/b30-18+
InChIKeyZOJSQRGNAWLXNW-UXHLAJHPSA-N
XLogP6.82
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
CID 90666203
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 176551010
N-[1-(4-ethoxyphenyl)ethylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3136866
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888822
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 4098996
8-methoxy-3-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 7573717
8-methoxy-3-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 11144292
7-ethoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888778
3-acetyl-8-ethoxychromen-2-one
CID 3266617
8-ethoxy-N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]-2-oxochromene-3-carboxamide
CID 121148570
7-methoxy-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 40888387
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one?
The IUPAC name of 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one (CID 177374580) is 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one.
What is the SMILES notation for 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one?
The canonical SMILES for 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one is CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(-c5ccccc5)cc4)cs3)c(=O)oc12.
What is the InChIKey of 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one?
The InChIKey is ZOJSQRGNAWLXNW-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-3-33-25-11-7-10-22-16-23(27(32)34-26(22)25)18(2)30-31-28-29-24(17-35-28)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-17H,3H2,1-2H3,(H,29,31)/b30-18+.
What are the key properties of 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one?
8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one has a molecular weight of 481.58 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3-[(E)-C-methyl-N-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 177374580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).