3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

C18H13ClN4OS2 — CID 1070251

IUPAC3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESCc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)s1
InChIInChI=1S/C18H13ClN4OS2/c1-11-21-22-18(26-11)25-10-16-20-14-8-4-2-6-12(14)17(24)23(16)15-9-5-3-7-13(15)19/h2-9H,10H2,1H3
InChIKeyYQOMBGAYPHJRFC-UHFFFAOYSA-N
MW400.92 g/mol
LogP4.49
Rot. Bonds4

About 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one

3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (PubChem CID 1070251) has the molecular formula C18H13ClN4OS2 and a molecular weight of 400.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
PubChem CID1070251
Molecular FormulaC18H13ClN4OS2
Molecular Weight400.92 g/mol
Exact Mass400.02
IUPAC Name3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
SMILESCc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)s1
InChIInChI=1S/C18H13ClN4OS2/c1-11-21-22-18(26-11)25-10-16-20-14-8-4-2-6-12(14)17(24)23(16)15-9-5-3-7-13(15)19/h2-9H,10H2,1H3
InChIKeyYQOMBGAYPHJRFC-UHFFFAOYSA-N
XLogP4.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one (CID 1070251) is 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)s1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
The InChIKey is YQOMBGAYPHJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS2/c1-11-21-22-18(26-11)25-10-16-20-14-8-4-2-6-12(14)17(24)23(16)15-9-5-3-7-13(15)19/h2-9H,10H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one?
3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one has a molecular weight of 400.92 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinazolin-4-one is sourced from PubChem (CID 1070251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).