ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate

C25H22N2O6S — CID 5058765

IUPACethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(C)=O)c2nc(-c3cc4cccc(OCC)c4oc3=O)cs2)cc1
InChIInChI=1S/C25H22N2O6S/c1-4-31-21-8-6-7-17-13-19(24(30)33-22(17)21)20-14-34-25(26-20)27(15(3)28)18-11-9-16(10-12-18)23(29)32-5-2/h6-14H,4-5H2,1-3H3
InChIKeyKAKXBCCAFDHBAI-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.18
Rot. Bonds7

About ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate

ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 5058765) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID5058765
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Nameethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(C(C)=O)c2nc(-c3cc4cccc(OCC)c4oc3=O)cs2)cc1
InChIInChI=1S/C25H22N2O6S/c1-4-31-21-8-6-7-17-13-19(24(30)33-22(17)21)20-14-34-25(26-20)27(15(3)28)18-11-9-16(10-12-18)23(29)32-5-2/h6-14H,4-5H2,1-3H3
InChIKeyKAKXBCCAFDHBAI-UHFFFAOYSA-N
XLogP5.18
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-{5-ethyl-2-[(4-ethylphenyl)amino]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523558
4-[[4-(4-Methoxyphenyl)-5-methyl-1,3-thiazol-2-yl](propionyl)amino]benzoic acid
CID 1313486
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 5084061
8-methoxy-3-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 5153332
[2-[[4-(2,5-Dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 25162768
3-(3,4-dimethoxyphenyl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide
CID 156019595
1-(2-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e20)
CID 91937693
1-(3-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e21)
CID 91937694
1-(4-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e22)
CID 91937695
1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(3-fluorophenyl)thiourea (f6)
CID 91937713
1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(4-fluorophenyl)thiourea (f7)
CID 91937714
4-{[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 1075904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate (CID 5058765) is ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)c1ccc(N(C(C)=O)c2nc(-c3cc4cccc(OCC)c4oc3=O)cs2)cc1.
What is the InChIKey of ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is KAKXBCCAFDHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-4-31-21-8-6-7-17-13-19(24(30)33-22(17)21)20-14-34-25(26-20)27(15(3)28)18-11-9-16(10-12-18)23(29)32-5-2/h6-14H,4-5H2,1-3H3.
What are the key properties of ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate?
ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 478.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 5058765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).