3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one

C19H12ClNO2S — CID 3139702

IUPAC3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
SMILESCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO2S/c1-11-17(12-6-8-14(20)9-7-12)21-18(24-11)15-10-13-4-2-3-5-16(13)23-19(15)22/h2-10H,1H3
InChIKeyKYCLSJVXORDAJJ-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.55
Rot. Bonds2

About 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one

3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 3139702) has the molecular formula C19H12ClNO2S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
PubChem CID3139702
Molecular FormulaC19H12ClNO2S
Molecular Weight353.83 g/mol
Exact Mass353.03
IUPAC Name3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one
SMILESCc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClNO2S/c1-11-17(12-6-8-14(20)9-7-12)21-18(24-11)15-10-13-4-2-3-5-16(13)23-19(15)22/h2-10H,1H3
InChIKeyKYCLSJVXORDAJJ-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 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one (CID 3139702) is 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one is Cc1sc(-c2cc3ccccc3oc2=O)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is KYCLSJVXORDAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2S/c1-11-17(12-6-8-14(20)9-7-12)21-18(24-11)15-10-13-4-2-3-5-16(13)23-19(15)22/h2-10H,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one?
3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-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 3-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 3139702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).