[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone

C22H12Cl2F3N3OS — CID 91012923

IUPAC[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H12Cl2F3N3OS/c23-17-8-7-16(11-18(17)24)28-21-30-29-20(32-21)14-5-1-3-12(9-14)19(31)13-4-2-6-15(10-13)22(25,26)27/h1-11H,(H,28,30)
InChIKeyQNHVBNSQGURCLH-UHFFFAOYSA-N
MW494.33 g/mol
LogP7.51
Rot. Bonds5

About [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone

[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 91012923) has the molecular formula C22H12Cl2F3N3OS and a molecular weight of 494.33 g/mol. Its IUPAC name is [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID91012923
Molecular FormulaC22H12Cl2F3N3OS
Molecular Weight494.33 g/mol
Exact Mass493.00
IUPAC Name[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H12Cl2F3N3OS/c23-17-8-7-16(11-18(17)24)28-21-30-29-20(32-21)14-5-1-3-12(9-14)19(31)13-4-2-6-15(10-13)22(25,26)27/h1-11H,(H,28,30)
InChIKeyQNHVBNSQGURCLH-UHFFFAOYSA-N
XLogP7.51
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 14091198
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(trifluoromethyl)benzamide
CID 3631774
N-(3,4-dichlorophenyl)-5-(3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
CID 59994249
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 2557251
3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 122507570
N-(3,4-dichlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3827333
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 18273975
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
(3-bromophenyl)-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone
CID 87869650
methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 60846127
N-(3-chloro-4-fluorophenyl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]acetamide
CID 30940704

Frequently Asked Questions

What is the IUPAC name of [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone (CID 91012923) is [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)s2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is QNHVBNSQGURCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2F3N3OS/c23-17-8-7-16(11-18(17)24)28-21-30-29-20(32-21)14-5-1-3-12(9-14)19(31)13-4-2-6-15(10-13)22(25,26)27/h1-11H,(H,28,30).
What are the key properties of [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone?
[3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 494.33 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]phenyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91012923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).