2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C23H14ClF3N4OS2 — CID 127039393

IUPAC2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILES[H]/N=c1\sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H14ClF3N4OS2/c24-15-8-5-13(6-9-15)21-29-30(22(28)34-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)23(25,26)27/h1-11,28H,12H2/b28-22-
InChIKeyYSACGVRQMLOAHA-SLMZUGIISA-N
MW518.97 g/mol
LogP6.59
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 127039393) has the molecular formula C23H14ClF3N4OS2 and a molecular weight of 518.97 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID127039393
Molecular FormulaC23H14ClF3N4OS2
Molecular Weight518.97 g/mol
Exact Mass518.02
IUPAC Name2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILES[H]/N=c1\sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C23H14ClF3N4OS2/c24-15-8-5-13(6-9-15)21-29-30(22(28)34-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)23(25,26)27/h1-11,28H,12H2/b28-22-
InChIKeyYSACGVRQMLOAHA-SLMZUGIISA-N
XLogP6.59
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 127039393) is 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is [H]/N=c1\sc(-c2ccc(Cl)cc2)nn1CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is YSACGVRQMLOAHA-SLMZUGIISA-N. The full InChI is InChI=1S/C23H14ClF3N4OS2/c24-15-8-5-13(6-9-15)21-29-30(22(28)34-21)12-20(32)31-16-3-1-2-4-18(16)33-19-10-7-14(11-17(19)31)23(25,26)27/h1-11,28H,12H2/b28-22-.
What are the key properties of 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 518.97 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 127039393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).