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

C16H12ClN3OS — CID 118230856

IUPAC(4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)19-16-20-18-9-22-16/h2-9H,1H3,(H,19,20)
InChIKeyZGDTVRPVCWJRBQ-UHFFFAOYSA-N
MW329.81 g/mol
LogP4.47
Rot. Bonds4

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

(4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone (PubChem CID 118230856) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
PubChem CID118230856
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(Nc3nncs3)cc2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)19-16-20-18-9-22-16/h2-9H,1H3,(H,19,20)
InChIKeyZGDTVRPVCWJRBQ-UHFFFAOYSA-N
XLogP4.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.47
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
[4-Chloro-3-(trifluoromethyl)phenyl]-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone
CID 73295564
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
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
1-(4-Acetylphenyl)-3-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 20179298
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
N-[4-[(4-chloro-3-methylphenyl)methyl]phenyl]-1,3,4-thiadiazol-2-amine
CID 118230854
N-[4-(4-chloro-3-methylphenyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 118230857
tert-butyl N-[4-(4-chloro-3-methylbenzoyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)carbamate
CID 118230889

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone (CID 118230856) is (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone is Cc1cc(C(=O)c2ccc(Nc3nncs3)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
The InChIKey is ZGDTVRPVCWJRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-10-8-12(4-7-14(10)17)15(21)11-2-5-13(6-3-11)19-16-20-18-9-22-16/h2-9H,1H3,(H,19,20).
What are the key properties of (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone?
(4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone has a molecular weight of 329.81 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[4-(1,3,4-thiadiazol-2-ylamino)phenyl]methanone is sourced from PubChem (CID 118230856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).