3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one

C15H15N3OS2 — CID 712173

IUPAC3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1ncsc1CCSc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C15H15N3OS2/c1-10-13(21-9-16-10)7-8-20-15-17-12-6-4-3-5-11(12)14(19)18(15)2/h3-6,9H,7-8H2,1-2H3
InChIKeyXDAQJALAKNZBQC-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.03
Rot. Bonds4

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

3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 712173) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID712173
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1ncsc1CCSc1nc2ccccc2c(=O)n1C
InChIInChI=1S/C15H15N3OS2/c1-10-13(21-9-16-10)7-8-20-15-17-12-6-4-3-5-11(12)14(19)18(15)2/h3-6,9H,7-8H2,1-2H3
InChIKeyXDAQJALAKNZBQC-UHFFFAOYSA-N
XLogP3.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one (CID 712173) is 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one is Cc1ncsc1CCSc1nc2ccccc2c(=O)n1C.
What is the InChIKey of 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is XDAQJALAKNZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-10-13(21-9-16-10)7-8-20-15-17-12-6-4-3-5-11(12)14(19)18(15)2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one?
3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 317.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 712173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).