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

C17H16Cl2FN3O3S2 — CID 35121404

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H16Cl2FN3O3S2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(27-15)28(25,26)8-9-3-5-10(20)6-4-9/h3-7,11,13H,8H2,1-2H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyXQGZSOQFYNEUNC-DGCLKSJQSA-N
MW464.37 g/mol
LogP4.18
Rot. Bonds6

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

trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 35121404) has the molecular formula C17H16Cl2FN3O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID35121404
Molecular FormulaC17H16Cl2FN3O3S2
Molecular Weight464.37 g/mol
Exact Mass463.00
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1
InChIInChI=1S/C17H16Cl2FN3O3S2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(27-15)28(25,26)8-9-3-5-10(20)6-4-9/h3-7,11,13H,8H2,1-2H3,(H,21,22,24)/t11-,13-/m1/s1
InChIKeyXQGZSOQFYNEUNC-DGCLKSJQSA-N
XLogP4.18
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 35121404) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-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)methylsulfonyl]-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)methylsulfonyl]-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(S(=O)(=O)Cc2ccc(F)cc2)s1.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is XQGZSOQFYNEUNC-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3S2/c1-17(2)11(7-12(18)19)13(17)14(24)21-15-22-23-16(27-15)28(25,26)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)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 35121404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).