3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C22H19ClN2O3S — CID 4523559

IUPAC3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1sc(Nc2cccc(Cl)c2C)nc1-c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C22H19ClN2O3S/c1-4-18-19(25-22(29-18)24-16-9-6-8-15(23)12(16)2)14-11-13-7-5-10-17(27-3)20(13)28-21(14)26/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyZLKVMFHJBYWXDJ-UHFFFAOYSA-N
MW426.93 g/mol
LogP6.19
Rot. Bonds5

About 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 4523559) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID4523559
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCCc1sc(Nc2cccc(Cl)c2C)nc1-c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C22H19ClN2O3S/c1-4-18-19(25-22(29-18)24-16-9-6-8-15(23)12(16)2)14-11-13-7-5-10-17(27-3)20(13)28-21(14)26/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyZLKVMFHJBYWXDJ-UHFFFAOYSA-N
XLogP6.19
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(4-chlorophenyl)thiourea (f8)
CID 91937715
3-{5-ethyl-2-[(4-ethylphenyl)amino]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523558
3-{2-[(4-chlorophenyl)amino]-5-ethyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4523557
8-methoxy-3-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 5153332
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
1-(4-Chlorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)thiourea (f2)
CID 91937709
1-(3-Chlorophenyl)-3-(4-(2-oxo-2h-chromen-3-yl)thiazol-2-yl)urea
CID 5146841
3-{2-[(2,3-dimethylphenyl)amino]-5-methyl-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 4520386

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 4523559) is 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is CCc1sc(Nc2cccc(Cl)c2C)nc1-c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is ZLKVMFHJBYWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-4-18-19(25-22(29-18)24-16-9-6-8-15(23)12(16)2)14-11-13-7-5-10-17(27-3)20(13)28-21(14)26/h5-11H,4H2,1-3H3,(H,24,25).
What are the key properties of 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 426.93 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-methylanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 4523559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).