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

C19H15NO2S2 — CID 88552852

IUPAC3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one
SMILESCc1cc(-c2nc(C)sc2-c2cc3ccccc3oc2=O)c(C)s1
InChIInChI=1S/C19H15NO2S2/c1-10-8-14(11(2)23-10)17-18(24-12(3)20-17)15-9-13-6-4-5-7-16(13)22-19(15)21/h4-9H,1-3H3
InChIKeyGMPNMKYUQRNUTL-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.57
Rot. Bonds2

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

3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one (PubChem CID 88552852) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one
PubChem CID88552852
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one
SMILESCc1cc(-c2nc(C)sc2-c2cc3ccccc3oc2=O)c(C)s1
InChIInChI=1S/C19H15NO2S2/c1-10-8-14(11(2)23-10)17-18(24-12(3)20-17)15-9-13-6-4-5-7-16(13)22-19(15)21/h4-9H,1-3H3
InChIKeyGMPNMKYUQRNUTL-UHFFFAOYSA-N
XLogP5.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.57
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-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one?
The IUPAC name of 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one (CID 88552852) is 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one.
What is the SMILES notation for 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one?
The canonical SMILES for 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one is Cc1cc(-c2nc(C)sc2-c2cc3ccccc3oc2=O)c(C)s1.
What is the InChIKey of 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one?
The InChIKey is GMPNMKYUQRNUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-10-8-14(11(2)23-10)17-18(24-12(3)20-17)15-9-13-6-4-5-7-16(13)22-19(15)21/h4-9H,1-3H3.
What are the key properties of 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one?
3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one has a molecular weight of 353.47 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylthiophen-3-yl)-2-methyl-1,3-thiazol-5-yl]chromen-2-one is sourced from PubChem (CID 88552852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).