2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C19H17N5OS2 — CID 135819511

About 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135819511) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• PubChem CID: 135819511
• Molecular Formula: C19H17N5OS2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.09
• IUPAC Name: 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
• SMILES: Cc1cccc(Nc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)s2)c1
• InChI: InChI=1S/C19H17N5OS2/c1-11-6-5-7-13(10-11)20-18-23-24-19(27-18)26-12(2)16-21-15-9-4-3-8-14(15)17(25)22-16/h3-10,12H,1-2H3,(H,20,23)(H,21,22,25)/t12-/m1/s1
• InChIKey: VRJNRFGVBPCWBY-GFCCVEGCSA-N
• XLogP: 4.68
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135819511) is 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is Cc1cccc(Nc2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)s2)c1.

What is the InChIKey of 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

The InChIKey is VRJNRFGVBPCWBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11-6-5-7-13(10-11)20-18-23-24-19(27-18)26-12(2)16-21-15-9-4-3-8-14(15)17(25)22-16/h3-10,12H,1-2H3,(H,20,23)(H,21,22,25)/t12-/m1/s1.

What are the key properties of 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?

2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 395.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135819511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).