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

C21H17NO3S — CID 5156131

IUPAC3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nc(-c4ccc(C)c(C)c4)cs3)cc2c1
InChIInChI=1S/C21H17NO3S/c1-12-4-5-14(8-13(12)2)18-11-26-20(22-18)17-10-15-9-16(24-3)6-7-19(15)25-21(17)23/h4-11H,1-3H3
InChIKeyAADKULHSFXSJLW-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.21
Rot. Bonds3

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

3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one (PubChem CID 5156131) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one
PubChem CID5156131
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)c(-c3nc(-c4ccc(C)c(C)c4)cs3)cc2c1
InChIInChI=1S/C21H17NO3S/c1-12-4-5-14(8-13(12)2)18-11-26-20(22-18)17-10-15-9-16(24-3)6-7-19(15)25-21(17)23/h4-11H,1-3H3
InChIKeyAADKULHSFXSJLW-UHFFFAOYSA-N
XLogP5.21
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one (CID 5156131) is 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)c(-c3nc(-c4ccc(C)c(C)c4)cs3)cc2c1.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one?
The InChIKey is AADKULHSFXSJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-12-4-5-14(8-13(12)2)18-11-26-20(22-18)17-10-15-9-16(24-3)6-7-19(15)25-21(17)23/h4-11H,1-3H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one?
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one has a molecular weight of 363.44 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 5156131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).