N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H13ClF4N4OS2 — CID 4553022

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF4N4OS2/c1-9(15(28)24-14-8-10(18(21,22)23)6-7-11(14)19)29-17-27-26-16(30-17)25-13-5-3-2-4-12(13)20/h2-9H,1H3,(H,24,28)(H,25,26)
InChIKeyXVQAFUKABQSDRA-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.21
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 4553022) has the molecular formula C18H13ClF4N4OS2 and a molecular weight of 476.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID4553022
Molecular FormulaC18H13ClF4N4OS2
Molecular Weight476.91 g/mol
Exact Mass476.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF4N4OS2/c1-9(15(28)24-14-8-10(18(21,22)23)6-7-11(14)19)29-17-27-26-16(30-17)25-13-5-3-2-4-12(13)20/h2-9H,1H3,(H,24,28)(H,25,26)
InChIKeyXVQAFUKABQSDRA-UHFFFAOYSA-N
XLogP6.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41093132
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 3573043
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 4553022) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is XVQAFUKABQSDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4OS2/c1-9(15(28)24-14-8-10(18(21,22)23)6-7-11(14)19)29-17-27-26-16(30-17)25-13-5-3-2-4-12(13)20/h2-9H,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 476.91 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 4553022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).