6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one

C19H12ClNO2S — CID 2468825

IUPAC6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1c(-c2csc(-c3ccccc3)n2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNO2S/c1-11-14-9-13(20)7-8-16(14)23-19(22)17(11)15-10-24-18(21-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyLXNHGISVLZYCSJ-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.55
Rot. Bonds2

About 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one

6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one (PubChem CID 2468825) has the molecular formula C19H12ClNO2S and a molecular weight of 353.83 g/mol. Its IUPAC name is 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
PubChem CID2468825
Molecular FormulaC19H12ClNO2S
Molecular Weight353.83 g/mol
Exact Mass353.03
IUPAC Name6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1c(-c2csc(-c3ccccc3)n2)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNO2S/c1-11-14-9-13(20)7-8-16(14)23-19(22)17(11)15-10-24-18(21-15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyLXNHGISVLZYCSJ-UHFFFAOYSA-N
XLogP5.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one?
The IUPAC name of 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one (CID 2468825) is 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one.
What is the SMILES notation for 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one?
The canonical SMILES for 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one is Cc1c(-c2csc(-c3ccccc3)n2)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one?
The InChIKey is LXNHGISVLZYCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2S/c1-11-14-9-13(20)7-8-16(14)23-19(22)17(11)15-10-24-18(21-15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one?
6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one has a molecular weight of 353.83 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one is sourced from PubChem (CID 2468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).