2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one

C17H12ClN5OS2 — CID 135568722

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H12ClN5OS2/c18-10-6-7-13-12(8-10)15(24)21-14(20-13)9-25-17-23-22-16(26-17)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)(H,20,21,24)
InChIKeyNTIQOQNUJRRDRL-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.46
Rot. Bonds5

About 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one (PubChem CID 135568722) has the molecular formula C17H12ClN5OS2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
PubChem CID135568722
Molecular FormulaC17H12ClN5OS2
Molecular Weight401.90 g/mol
Exact Mass401.02
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H12ClN5OS2/c18-10-6-7-13-12(8-10)15(24)21-14(20-13)9-25-17-23-22-16(26-17)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)(H,20,21,24)
InChIKeyNTIQOQNUJRRDRL-UHFFFAOYSA-N
XLogP4.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one with MolForge

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Related Compounds

6,7-dimethoxy-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135530355
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136768021
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 5025983
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41433057
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135904264
2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24522207

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one (CID 135568722) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
The InChIKey is NTIQOQNUJRRDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5OS2/c18-10-6-7-13-12(8-10)15(24)21-14(20-13)9-25-17-23-22-16(26-17)19-11-4-2-1-3-5-11/h1-8H,9H2,(H,19,22)(H,20,21,24).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one has a molecular weight of 401.90 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135568722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).