methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate

C16H13NO5S — CID 23736537

IUPACmethyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate
SMILESCOC(=O)Oc1cc2occ(-c3csc(C)n3)c(=O)c2cc1C
InChIInChI=1S/C16H13NO5S/c1-8-4-10-14(5-13(8)22-16(19)20-3)21-6-11(15(10)18)12-7-23-9(2)17-12/h4-7H,1-3H3
InChIKeyJGRHBVBRZJPBKS-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.68
Rot. Bonds2

About methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate

methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate (PubChem CID 23736537) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate.

Molecular Properties

Compound Namemethyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate
PubChem CID23736537
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Namemethyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate
SMILESCOC(=O)Oc1cc2occ(-c3csc(C)n3)c(=O)c2cc1C
InChIInChI=1S/C16H13NO5S/c1-8-4-10-14(5-13(8)22-16(19)20-3)21-6-11(15(10)18)12-7-23-9(2)17-12/h4-7H,1-3H3
InChIKeyJGRHBVBRZJPBKS-UHFFFAOYSA-N
XLogP3.68
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate?
The IUPAC name of methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate (CID 23736537) is methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate.
What is the SMILES notation for methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate?
The canonical SMILES for methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate is COC(=O)Oc1cc2occ(-c3csc(C)n3)c(=O)c2cc1C.
What is the InChIKey of methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate?
The InChIKey is JGRHBVBRZJPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-8-4-10-14(5-13(8)22-16(19)20-3)21-6-11(15(10)18)12-7-23-9(2)17-12/h4-7H,1-3H3.
What are the key properties of methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate?
methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate has a molecular weight of 331.35 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl] carbonate is sourced from PubChem (CID 23736537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).