4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine

C27H26ClN3OS — CID 177457387

IUPAC4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine
SMILESCc1ccc(C(C)C)c(OC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1
InChIInChI=1S/C27H26ClN3OS/c1-18(2)23-14-9-19(3)15-26(23)32-16-24(20-7-5-4-6-8-20)30-31-27-29-25(17-33-27)21-10-12-22(28)13-11-21/h4-15,17-18H,16H2,1-3H3,(H,29,31)/b30-24-
InChIKeyRYMWKGTVRXWPFI-KRUMMXJUSA-N
MW476.05 g/mol
LogP7.79
Rot. Bonds8

About 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine

4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 177457387) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine
PubChem CID177457387
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine
SMILESCc1ccc(C(C)C)c(OC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1
InChIInChI=1S/C27H26ClN3OS/c1-18(2)23-14-9-19(3)15-26(23)32-16-24(20-7-5-4-6-8-20)30-31-27-29-25(17-33-27)21-10-12-22(28)13-11-21/h4-15,17-18H,16H2,1-3H3,(H,29,31)/b30-24-
InChIKeyRYMWKGTVRXWPFI-KRUMMXJUSA-N
XLogP7.79
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 19178813
4-(4-chlorophenyl)-N-(1,3-diphenylpropan-2-ylideneamino)-1,3-thiazol-2-amine
CID 25014803
N-[[4-methoxy-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578134
N-[(E)-1-(4-chlorophenyl)propylideneamino]-4-(4-iodophenyl)-1,3-thiazol-2-amine
CID 6371982
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 7921909
4-(4-methylphenyl)-N-[(Z)-1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 17368289
N-[(Z)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 177450317
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 23102412
4-(4-bromophenyl)-N-[1-(4-chlorophenyl)propylideneamino]-1,3-thiazol-2-amine
CID 3499419
N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 35271857
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 54858715
N-[(E)-1-(3-bromophenyl)propylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 127034218

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine (CID 177457387) is 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine is Cc1ccc(C(C)C)c(OC/C(=N/Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is RYMWKGTVRXWPFI-KRUMMXJUSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c1-18(2)23-14-9-19(3)15-26(23)32-16-24(20-7-5-4-6-8-20)30-31-27-29-25(17-33-27)21-10-12-22(28)13-11-21/h4-15,17-18H,16H2,1-3H3,(H,29,31)/b30-24-.
What are the key properties of 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine?
4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 476.05 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[(E)-[2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 177457387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).