3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one

C19H13ClN2O3S — CID 1038778

IUPAC3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3csc(Nc4ccc(Cl)cc4)n3)cc2c1
InChIInChI=1S/C19H13ClN2O3S/c1-24-14-6-7-17-11(8-14)9-15(18(23)25-17)16-10-26-19(22-16)21-13-4-2-12(20)3-5-13/h2-10H,1H3,(H,21,22)
InChIKeyRVZODIUPKBTQOU-UHFFFAOYSA-N
MW384.84 g/mol
LogP5.32
Rot. Bonds4

About 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one

3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one (PubChem CID 1038778) 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]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
PubChem CID1038778
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3csc(Nc4ccc(Cl)cc4)n3)cc2c1
InChIInChI=1S/C19H13ClN2O3S/c1-24-14-6-7-17-11(8-14)9-15(18(23)25-17)16-10-26-19(22-16)21-13-4-2-12(20)3-5-13/h2-10H,1H3,(H,21,22)
InChIKeyRVZODIUPKBTQOU-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

6-chloro-3-[2-(4-propoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 2911881
6-methoxy-3-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1253888
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1128729
3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 15263193
2,5-dichloro-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916137
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
6-methoxy-3-[2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 172653636
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 2307482
3-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 135457725
6-methoxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-2-one
CID 657928
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one (CID 1038778) is 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3csc(Nc4ccc(Cl)cc4)n3)cc2c1.
What is the InChIKey of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
The InChIKey is RVZODIUPKBTQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-24-14-6-7-17-11(8-14)9-15(18(23)25-17)16-10-26-19(22-16)21-13-4-2-12(20)3-5-13/h2-10H,1H3,(H,21,22).
What are the key properties of 3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one?
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-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]-6-methoxychromen-2-one is sourced from PubChem (CID 1038778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).