2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide

C17H13ClN4O2S — CID 171342083

IUPAC2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O2S/c18-12-3-5-13(6-4-12)20-17-21-15(10-25-17)16(24)22-19-9-11-1-7-14(23)8-2-11/h1-10,23H,(H,20,21)(H,22,24)/b19-9+
InChIKeyKUTRMZRSOOPYEY-DJKKODMXSA-N
MW372.84 g/mol
LogP4.01
Rot. Bonds5

About 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide

2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (PubChem CID 171342083) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
PubChem CID171342083
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)cc1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O2S/c18-12-3-5-13(6-4-12)20-17-21-15(10-25-17)16(24)22-19-9-11-1-7-14(23)8-2-11/h1-10,23H,(H,20,21)(H,22,24)/b19-9+
InChIKeyKUTRMZRSOOPYEY-DJKKODMXSA-N
XLogP4.01
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (CID 171342083) is 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is O=C(N/N=C/c1ccc(O)cc1)c1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The InChIKey is KUTRMZRSOOPYEY-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c18-12-3-5-13(6-4-12)20-17-21-15(10-25-17)16(24)22-19-9-11-1-7-14(23)8-2-11/h1-10,23H,(H,20,21)(H,22,24)/b19-9+.
What are the key properties of 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide has a molecular weight of 372.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171342083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).