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

C19H17N5OS2 — CID 135401287

IUPAC2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C19H17N5OS2/c1-11-6-5-7-12(2)16(11)22-18-23-24-19(27-18)26-10-15-20-14-9-4-3-8-13(14)17(25)21-15/h3-9H,10H2,1-2H3,(H,22,23)(H,20,21,25)
InChIKeyRHXAQEMURROHFF-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.43
Rot. Bonds5

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

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135401287) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135401287
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C19H17N5OS2/c1-11-6-5-7-12(2)16(11)22-18-23-24-19(27-18)26-10-15-20-14-9-4-3-8-13(14)17(25)21-15/h3-9H,10H2,1-2H3,(H,22,23)(H,20,21,25)
InChIKeyRHXAQEMURROHFF-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135401287) is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3c(=O)[nH]2)s1.
What is the InChIKey of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is RHXAQEMURROHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11-6-5-7-12(2)16(11)22-18-23-24-19(27-18)26-10-15-20-14-9-4-3-8-13(14)17(25)21-15/h3-9H,10H2,1-2H3,(H,22,23)(H,20,21,25).
What are the key properties of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(2,6-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-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135401287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).