(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone

C15H16Cl2N2OS — CID 24956780

IUPAC(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone
SMILESCCCCN1N=C(C)S/C1=C\C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2N2OS/c1-3-4-5-19-15(21-10(2)18-19)9-14(20)11-6-12(16)8-13(17)7-11/h6-9H,3-5H2,1-2H3/b15-9-
InChIKeyUHAHCDBCUYJDSM-DHDCSXOGSA-N
MW343.28 g/mol
LogP5.20
Rot. Bonds5

About (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone

(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone (PubChem CID 24956780) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone
PubChem CID24956780
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone
SMILESCCCCN1N=C(C)S/C1=C\C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2N2OS/c1-3-4-5-19-15(21-10(2)18-19)9-14(20)11-6-12(16)8-13(17)7-11/h6-9H,3-5H2,1-2H3/b15-9-
InChIKeyUHAHCDBCUYJDSM-DHDCSXOGSA-N
XLogP5.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,4-dichlorophenyl)ethanone
CID 24956779
1-(2-bromophenyl)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)ethanone
CID 69189060
(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one
CID 69323970
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
CID 24951427
(2Z)-3-butyl-2-[2-(3,5-difluorophenyl)-2-oxoethylidene]-1,3-thiazole-5-carbaldehyde
CID 24954265
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 87719624
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860250
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188065
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
1-(3,5-dichlorophenyl)prop-2-en-1-one
CID 83950188

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone?
The IUPAC name of (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone (CID 24956780) is (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone is CCCCN1N=C(C)S/C1=C\C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone?
The InChIKey is UHAHCDBCUYJDSM-DHDCSXOGSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-3-4-5-19-15(21-10(2)18-19)9-14(20)11-6-12(16)8-13(17)7-11/h6-9H,3-5H2,1-2H3/b15-9-.
What are the key properties of (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone?
(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone has a molecular weight of 343.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone is sourced from PubChem (CID 24956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).