N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide

C13H11F3N4O4S2 — CID 55980324

IUPACN-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)C=Cc2ccccc2OC(F)(F)F)s1
InChIInChI=1S/C13H11F3N4O4S2/c1-26(22,23)20-12-19-18-11(25-12)17-10(21)7-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-7H,1H3,(H,19,20)(H,17,18,21)
InChIKeyINACWEYONIWWMA-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.46
Rot. Bonds6

About N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 55980324) has the molecular formula C13H11F3N4O4S2 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID55980324
Molecular FormulaC13H11F3N4O4S2
Molecular Weight408.38 g/mol
Exact Mass408.02
IUPAC NameN-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1nnc(NC(=O)C=Cc2ccccc2OC(F)(F)F)s1
InChIInChI=1S/C13H11F3N4O4S2/c1-26(22,23)20-12-19-18-11(25-12)17-10(21)7-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-7H,1H3,(H,19,20)(H,17,18,21)
InChIKeyINACWEYONIWWMA-UHFFFAOYSA-N
XLogP2.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16604814
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
(E)-N-[2-(propan-2-ylcarbamoylamino)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 60555480
(E)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55615883
2-(2-ethoxyphenoxy)-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]acetamide
CID 55979406
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
[2-[(E)-3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]phenyl] benzoate
CID 45010463
(E)-3-(2-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1182206
(E)-N-(1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 746959
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 8502989
N-[4-[1-[[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46468236
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46442777

Frequently Asked Questions

What is the IUPAC name of N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide (CID 55980324) is N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide is CS(=O)(=O)Nc1nnc(NC(=O)C=Cc2ccccc2OC(F)(F)F)s1.
What is the InChIKey of N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is INACWEYONIWWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4S2/c1-26(22,23)20-12-19-18-11(25-12)17-10(21)7-6-8-4-2-3-5-9(8)24-13(14,15)16/h2-7H,1H3,(H,19,20)(H,17,18,21).
What are the key properties of N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 408.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55980324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).