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

C17H13ClN4O3S — CID 171343100

IUPAC2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O3S/c18-11-2-4-12(5-3-11)20-17-21-13(9-26-17)16(25)22-19-8-10-1-6-14(23)15(24)7-10/h1-9,23-24H,(H,20,21)(H,22,25)/b19-8+
InChIKeyMQRCQDWSAJTHCM-UFWORHAWSA-N
MW388.84 g/mol
LogP3.72
Rot. Bonds5

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

2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (PubChem CID 171343100) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
PubChem CID171343100
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O3S/c18-11-2-4-12(5-3-11)20-17-21-13(9-26-17)16(25)22-19-8-10-1-6-14(23)15(24)7-10/h1-9,23-24H,(H,20,21)(H,22,25)/b19-8+
InChIKeyMQRCQDWSAJTHCM-UFWORHAWSA-N
XLogP3.72
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide (CID 171343100) is 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is O=C(N/N=C/c1ccc(O)c(O)c1)c1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
The InChIKey is MQRCQDWSAJTHCM-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-11-2-4-12(5-3-11)20-17-21-13(9-26-17)16(25)22-19-8-10-1-6-14(23)15(24)7-10/h1-9,23-24H,(H,20,21)(H,22,25)/b19-8+.
What are the key properties of 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide?
2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide has a molecular weight of 388.84 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171343100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).