N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine

C21H22ClN3S — CID 6161650

IUPACN-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClN3S/c1-14(15-5-9-17(10-6-15)21(2,3)4)24-25-20-23-19(13-26-20)16-7-11-18(22)12-8-16/h5-13H,1-4H3,(H,23,25)/b24-14+
InChIKeyNISMTWSLIGFFBS-ZVHZXABRSA-N
MW383.95 g/mol
LogP6.60
Rot. Bonds4

About N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine

N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (PubChem CID 6161650) has the molecular formula C21H22ClN3S and a molecular weight of 383.95 g/mol. Its IUPAC name is N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
PubChem CID6161650
Molecular FormulaC21H22ClN3S
Molecular Weight383.95 g/mol
Exact Mass383.12
IUPAC NameN-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
SMILESC/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClN3S/c1-14(15-5-9-17(10-6-15)21(2,3)4)24-25-20-23-19(13-26-20)16-7-11-18(22)12-8-16/h5-13H,1-4H3,(H,23,25)/b24-14+
InChIKeyNISMTWSLIGFFBS-ZVHZXABRSA-N
XLogP6.60
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.95
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-4-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 3136078
4-(4-methylphenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 5333462
N-[(E)-1-(4-methylphenyl)ethylideneamino]-4-[4-[2-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]-1,3-thiazol-2-amine
CID 139236117
4-(4-chlorophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 2845173
4-(4-chlorophenyl)-N-(propan-2-ylideneamino)-1,3-thiazol-2-amine
CID 17163601
4-[C-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]carbonimidoyl]phenol
CID 4232846
4-[2-[(2E)-2-[1-(3,4-dichlorophenyl)ethylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol
CID 171978845
2-[(E)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]benzene-1,3,5-triol
CID 136503698
4-(4-bromophenyl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484377
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
4-(4-chlorophenyl)-N-[(E)-1-naphthalen-1-ylethylideneamino]-1,3-thiazol-2-amine
CID 90486882
4-(4-bromophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine;hydrobromide
CID 90484602

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine (CID 6161650) is N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
The InChIKey is NISMTWSLIGFFBS-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H22ClN3S/c1-14(15-5-9-17(10-6-15)21(2,3)4)24-25-20-23-19(13-26-20)16-7-11-18(22)12-8-16/h5-13H,1-4H3,(H,23,25)/b24-14+.
What are the key properties of N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine?
N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine has a molecular weight of 383.95 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-tert-butylphenyl)ethylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 6161650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).