[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone

C16H9ClF3N3OS — CID 73295564

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)22-15-23-21-8-25-15/h1-8H,(H,22,23)
InChIKeyHKUJIISFLUFFCV-UHFFFAOYSA-N
MW383.78 g/mol
LogP5.18
Rot. Bonds4

About [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone

[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone (PubChem CID 73295564) has the molecular formula C16H9ClF3N3OS and a molecular weight of 383.78 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
PubChem CID73295564
Molecular FormulaC16H9ClF3N3OS
Molecular Weight383.78 g/mol
Exact Mass383.01
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
SMILESO=C(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)22-15-23-21-8-25-15/h1-8H,(H,22,23)
InChIKeyHKUJIISFLUFFCV-UHFFFAOYSA-N
XLogP5.18
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.78
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chlorophenyl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9977034
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295563
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 73295565
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118233400
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]methanone
CID 151768103
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(5-sulfanyl-1,5-dihydro-1,2,4-triazol-4-yl)phenyl]methanone
CID 156694737
1-(4-Chlorophenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4612864
1-(2-Chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674177
2-[[5-(3-Chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 8675518
1-(4-Chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40700545
(4-Chlorophenyl)[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295560
(4-Chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 118230856

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone (CID 73295564) is [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nncs2)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The InChIKey is HKUJIISFLUFFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3OS/c17-13-6-3-10(7-12(13)16(18,19)20)14(24)9-1-4-11(5-2-9)22-15-23-21-8-25-15/h1-8H,(H,22,23).
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone has a molecular weight of 383.78 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone is sourced from PubChem (CID 73295564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).