4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one

C26H17N3O3S — CID 58657665

IUPAC4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CNc2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c2ccccc2[nH]1
InChIInChI=1S/C26H17N3O3S/c30-24-11-16(18-7-3-4-8-21(18)28-24)13-27-26-29-22(14-33-26)20-12-19-17-6-2-1-5-15(17)9-10-23(19)32-25(20)31/h1-12,14H,13H2,(H,27,29)(H,28,30)
InChIKeyOUKHTELHONABDT-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.52
Rot. Bonds4

About 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one

4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one (PubChem CID 58657665) has the molecular formula C26H17N3O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
PubChem CID58657665
Molecular FormulaC26H17N3O3S
Molecular Weight451.51 g/mol
Exact Mass451.10
IUPAC Name4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CNc2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c2ccccc2[nH]1
InChIInChI=1S/C26H17N3O3S/c30-24-11-16(18-7-3-4-8-21(18)28-24)13-27-26-29-22(14-33-26)20-12-19-17-6-2-1-5-15(17)9-10-23(19)32-25(20)31/h1-12,14H,13H2,(H,27,29)(H,28,30)
InChIKeyOUKHTELHONABDT-UHFFFAOYSA-N
XLogP5.52
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[2-(4-Aminoanilino)-4-thiazolyl]-1-benzopyran-2-one
CID 1075906
N-{4-[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylamino]-phenyl}-acetamide
CID 1075907
1-(2-Flurophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e7)
CID 91937681
1-(3-Fluorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e8)
CID 91937682
1-(4-Fluorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e9)
CID 91937683
3-{2-[(4-Fluorophenyl)amino]-1,3-thiazol-4-yl}-2h-chromen-2-one
CID 395984
3-{2-[(2,3-dimethylphenyl)amino]-5-methyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4520386
2-[2-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 137090975
3-(2-(phenylamino)thiazol-4-yl)-2H-chromen-2-one
CID 830916
1-(p-tolyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e4)
CID 91937678
1-Phenyl-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e5)
CID 91937679
1-(4-Iodophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e13)
CID 91937686

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one (CID 58657665) is 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one is O=c1cc(CNc2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)c2ccccc2[nH]1.
What is the InChIKey of 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is OUKHTELHONABDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O3S/c30-24-11-16(18-7-3-4-8-21(18)28-24)13-27-26-29-22(14-33-26)20-12-19-17-6-2-1-5-15(17)9-10-23(19)32-25(20)31/h1-12,14H,13H2,(H,27,29)(H,28,30).
What are the key properties of 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 451.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 58657665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).