3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

C19H13ClN2O3S — CID 1128729

IUPAC3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(Nc4ccc(Cl)cc4)n3)c(=O)oc12
InChIInChI=1S/C19H13ClN2O3S/c1-24-16-4-2-3-11-9-14(18(23)25-17(11)16)15-10-26-19(22-15)21-13-7-5-12(20)6-8-13/h2-10H,1H3,(H,21,22)
InChIKeyHPMWIZVCBNRDAR-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.32
Rot. Bonds4

About 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one

3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (PubChem CID 1128729) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
PubChem CID1128729
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3csc(Nc4ccc(Cl)cc4)n3)c(=O)oc12
InChIInChI=1S/C19H13ClN2O3S/c1-24-16-4-2-3-11-9-14(18(23)25-17(11)16)15-10-26-19(22-15)21-13-7-5-12(20)6-8-13/h2-10H,1H3,(H,21,22)
InChIKeyHPMWIZVCBNRDAR-UHFFFAOYSA-N
XLogP5.32
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.32
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

3-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1159991
8-methoxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1108270
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
8-methoxy-3-[2-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 11144292
8-methoxy-3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]chromen-2-one
CID 60615748
8-methoxy-3-[2-[(2Z)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 7573717
8-chloro-3-[2-(2-methyl-6-propan-2-yloxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 118882116
3-[2-[4-(dimethylamino)anilino]-1,3-thiazol-4-yl]-8-nitrochromen-2-one
CID 118688967
3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 4523553
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 4098996
8-chloro-3-[2-[2-[3-(methylamino)propoxy]anilino]-1,3-thiazol-4-yl]chromen-2-one
CID 118688966
8-methoxy-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
CID 3239008

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one (CID 1128729) is 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is COc1cccc2cc(-c3csc(Nc4ccc(Cl)cc4)n3)c(=O)oc12.
What is the InChIKey of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
The InChIKey is HPMWIZVCBNRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-24-16-4-2-3-11-9-14(18(23)25-17(11)16)15-10-26-19(22-15)21-13-7-5-12(20)6-8-13/h2-10H,1H3,(H,21,22).
What are the key properties of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one?
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one has a molecular weight of 384.84 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 1128729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).