2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide

C18H18N4OS — CID 135776908

IUPAC2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)N/N=C(\C)c3ccc[nH]3)cs2)cc1
InChIInChI=1S/C18H18N4OS/c1-3-13-6-8-14(9-7-13)18-20-16(11-24-18)17(23)22-21-12(2)15-5-4-10-19-15/h4-11,19H,3H2,1-2H3,(H,22,23)/b21-12+
InChIKeyCNNODMQGIYBUFV-CIAFOILYSA-N
MW338.44 g/mol
LogP3.85
Rot. Bonds5

About 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide

2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide (PubChem CID 135776908) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide
PubChem CID135776908
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2nc(C(=O)N/N=C(\C)c3ccc[nH]3)cs2)cc1
InChIInChI=1S/C18H18N4OS/c1-3-13-6-8-14(9-7-13)18-20-16(11-24-18)17(23)22-21-12(2)15-5-4-10-19-15/h4-11,19H,3H2,1-2H3,(H,22,23)/b21-12+
InChIKeyCNNODMQGIYBUFV-CIAFOILYSA-N
XLogP3.85
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
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'-(4-acetyl-1H-pyrrole-2-carbonyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
CID 8947550
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 112795383
N-(3-acetamido-2-methylphenyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 24673329
N'-(5-acetylthiophene-2-carbonyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carbohydrazide
CID 8947613
N-[(Z)-(2,4-difluorophenyl)methylideneamino]-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 8871654
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 8871536
N-(2-carbamoylphenyl)-2-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9399310
2-(4-ethylphenyl)-N'-thiophen-2-ylsulfonyl-1,3-thiazole-4-carbohydrazide
CID 8842228
4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
2-(4-ethylphenyl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-thiazole-4-carboxamide
CID 8871485
2-(4-ethylphenyl)-N-(4-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24538060

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide (CID 135776908) is 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide is CCc1ccc(-c2nc(C(=O)N/N=C(\C)c3ccc[nH]3)cs2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide?
The InChIKey is CNNODMQGIYBUFV-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-3-13-6-8-14(9-7-13)18-20-16(11-24-18)17(23)22-21-12(2)15-5-4-10-19-15/h4-11,19H,3H2,1-2H3,(H,22,23)/b21-12+.
What are the key properties of 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide?
2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135776908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).