4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine

C16H19Cl2N3S — CID 71739546

IUPAC4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C16H19Cl2N3S/c1-3-4-5-6-11(2)20-21-16-19-15(10-22-16)13-8-7-12(17)9-14(13)18/h7-10H,3-6H2,1-2H3,(H,19,21)/b20-11+
InChIKeyOUKHOPGGTZWKHP-RGVLZGJSSA-N
MW356.32 g/mol
LogP6.49
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine

4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 71739546) has the molecular formula C16H19Cl2N3S and a molecular weight of 356.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID71739546
Molecular FormulaC16H19Cl2N3S
Molecular Weight356.32 g/mol
Exact Mass355.07
IUPAC Name4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C16H19Cl2N3S/c1-3-4-5-6-11(2)20-21-16-19-15(10-22-16)13-8-7-12(17)9-14(13)18/h7-10H,3-6H2,1-2H3,(H,19,21)/b20-11+
InChIKeyOUKHOPGGTZWKHP-RGVLZGJSSA-N
XLogP6.49
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-2-yl-N-[(Z)-octan-2-ylideneamino]-1,3-thiazol-2-amine
CID 90665470
3-[2-[(2E)-2-octan-2-ylidenehydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900385
4-(2,4-dichlorophenyl)-N-(4-phenylbut-3-en-2-ylideneamino)-1,3-thiazol-2-amine
CID 5027423
N-[(E)-hexan-2-ylideneamino]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 21235992
N-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 126061876
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]pentanamide
CID 2372983
4-(2,4-dichlorophenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-2-amine
CID 6862717
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19181152
methyl 2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]acetate
CID 15458625
1-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 135648455
3-[[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3741359
2,2,2-trichloro-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4674763

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine (CID 71739546) is 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine is CCCCC/C(C)=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is OUKHOPGGTZWKHP-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H19Cl2N3S/c1-3-4-5-6-11(2)20-21-16-19-15(10-22-16)13-8-7-12(17)9-14(13)18/h7-10H,3-6H2,1-2H3,(H,19,21)/b20-11+.
What are the key properties of 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine?
4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 356.32 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-[(E)-heptan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 71739546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).