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

C18H14FN5OS2 — CID 135675542

IUPAC2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(Nc2ccccc2F)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14FN5OS2/c1-10(15-20-13-8-4-2-6-11(13)16(25)22-15)26-18-24-23-17(27-18)21-14-9-5-3-7-12(14)19/h2-10H,1H3,(H,21,23)(H,20,22,25)
InChIKeyGEIBTVPCRGHGAS-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.51
Rot. Bonds5

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

2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135675542) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135675542
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC Name2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(Nc2ccccc2F)s1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H14FN5OS2/c1-10(15-20-13-8-4-2-6-11(13)16(25)22-15)26-18-24-23-17(27-18)21-14-9-5-3-7-12(14)19/h2-10H,1H3,(H,21,23)(H,20,22,25)
InChIKeyGEIBTVPCRGHGAS-UHFFFAOYSA-N
XLogP4.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[1-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135697684
2-[(1R)-1-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135819511
2-[(1R)-1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135830179
2-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135618641
2-[1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135957965
2-[(1S)-1-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569572
2-[[5-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135744581
2-[1-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135569795
(2R)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2563484
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135687473

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135675542) is 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is CC(Sc1nnc(Nc2ccccc2F)s1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is GEIBTVPCRGHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c1-10(15-20-13-8-4-2-6-11(13)16(25)22-15)26-18-24-23-17(27-18)21-14-9-5-3-7-12(14)19/h2-10H,1H3,(H,21,23)(H,20,22,25).
What are the key properties of 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 399.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135675542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).