2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one

C18H14FN5OS2 — CID 36791909

IUPAC2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(Nc3cccc(F)c3)s2)nc2ccccc2c1=O
InChIInChI=1S/C18H14FN5OS2/c1-24-15(21-14-8-3-2-7-13(14)16(24)25)10-26-18-23-22-17(27-18)20-12-6-4-5-11(19)9-12/h2-9H,10H2,1H3,(H,20,22)
InChIKeyRVINTTRVLRSHKX-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.96
Rot. Bonds5

About 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one (PubChem CID 36791909) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
PubChem CID36791909
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC Name2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(Nc3cccc(F)c3)s2)nc2ccccc2c1=O
InChIInChI=1S/C18H14FN5OS2/c1-24-15(21-14-8-3-2-7-13(14)16(24)25)10-26-18-23-22-17(27-18)20-12-6-4-5-11(19)9-12/h2-9H,10H2,1H3,(H,20,22)
InChIKeyRVINTTRVLRSHKX-UHFFFAOYSA-N
XLogP3.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24523688
N-(3-fluorophenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 27748517
N-(3-fluorophenyl)-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 99795044
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24522184
5-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 94696801
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 8674116
N-(3-fluorophenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8674330
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
1-(5-ethylthiophen-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8509121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one (CID 36791909) is 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one is Cn1c(CSc2nnc(Nc3cccc(F)c3)s2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The InChIKey is RVINTTRVLRSHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c1-24-15(21-14-8-3-2-7-13(14)16(24)25)10-26-18-23-22-17(27-18)20-12-6-4-5-11(19)9-12/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one has a molecular weight of 399.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 36791909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).