trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

C17H16Cl2FN3OS2 — CID 6959587

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C17H16Cl2FN3OS2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(26-15)25-8-9-3-5-10(20)6-4-9/h3-7,11,13H,8H2,1-2H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyHGULZIZJVDBRTI-DGCLKSJQSA-N
MW432.37 g/mol
LogP5.50
Rot. Bonds6

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 6959587) has the molecular formula C17H16Cl2FN3OS2 and a molecular weight of 432.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID6959587
Molecular FormulaC17H16Cl2FN3OS2
Molecular Weight432.37 g/mol
Exact Mass431.01
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C17H16Cl2FN3OS2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(26-15)25-8-9-3-5-10(20)6-4-9/h3-7,11,13H,8H2,1-2H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyHGULZIZJVDBRTI-DGCLKSJQSA-N
XLogP5.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 3299206
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 35121404
trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 2143414
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 8800522
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 17421080
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 3321824
3,5-diacetamido-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2542260
ethyl 4-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoate
CID 40636660
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylbenzamide
CID 8800529
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 7950125

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 6959587) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is HGULZIZJVDBRTI-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H16Cl2FN3OS2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(26-15)25-8-9-3-5-10(20)6-4-9/h3-7,11,13H,8H2,1-2H3,(H,21,22,24)/t11-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 432.37 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 6959587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).