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

C19H17N5OS2 — CID 135432043

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)c1C
InChIInChI=1S/C19H17N5OS2/c1-11-6-5-9-14(12(11)2)21-18-23-24-19(27-18)26-10-16-20-15-8-4-3-7-13(15)17(25)22-16/h3-9H,10H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyFAADBMLIINSXAF-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.43
Rot. Bonds5

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

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135432043) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135432043
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)c1C
InChIInChI=1S/C19H17N5OS2/c1-11-6-5-9-14(12(11)2)21-18-23-24-19(27-18)26-10-16-20-15-8-4-3-7-13(15)17(25)22-16/h3-9H,10H2,1-2H3,(H,21,23)(H,20,22,25)
InChIKeyFAADBMLIINSXAF-UHFFFAOYSA-N
XLogP4.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-[[(2R)-butan-2-yl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136768021
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
2-[4-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 52756424
5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 27936052
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]sulfanyl]-N-methylacetamide
CID 2128697
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
N,N-dibenzyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23903003
N-(2,3-dimethylphenyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 55417218
2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135675542

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135432043) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1cccc(Nc2nnc(SCc3nc4ccccc4c(=O)[nH]3)s2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is FAADBMLIINSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11-6-5-9-14(12(11)2)21-18-23-24-19(27-18)26-10-16-20-15-8-4-3-7-13(15)17(25)22-16/h3-9H,10H2,1-2H3,(H,21,23)(H,20,22,25).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 395.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135432043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).