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

C17H13N5OS2 — CID 135527333

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccccc12
InChIInChI=1S/C17H13N5OS2/c23-15-12-8-4-5-9-13(12)19-14(20-15)10-24-17-22-21-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H,19,20,23)
InChIKeyGOGMYYDQLNBGKR-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.81
Rot. Bonds5

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

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135527333) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135527333
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccccc12
InChIInChI=1S/C17H13N5OS2/c23-15-12-8-4-5-9-13(12)19-14(20-15)10-24-17-22-21-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H,19,20,23)
InChIKeyGOGMYYDQLNBGKR-UHFFFAOYSA-N
XLogP3.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N1-(1,3,4-thiadiazol-2-yl)-2-(benzoylamino)benzamide
CID 2806491
3-Phenyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-one
CID 1067741
N-(5-{[(7-Methyl-4-oxo-1,4-dihydroquinolin-2-YL)methyl]sulfanyl}-1,3,4-thiadiazol-2-YL)butanamide
CID 16030548
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxoquinazolin-3(4H)-yl)acetamide
CID 1096310
4-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 1292135
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1778875
7-Methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2085823
3-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[[5-(4-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2523101
2-benzamido-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2806956
2-fluoro-N-(5-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 3318977

Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135527333) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(Nc3ccccc3)s2)nc2ccccc12.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GOGMYYDQLNBGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS2/c23-15-12-8-4-5-9-13(12)19-14(20-15)10-24-17-22-21-16(25-17)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H,19,20,23).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 367.46 g/mol, XLogP of 3.81, 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]-3H-quinazolin-4-one is sourced from PubChem (CID 135527333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).