N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

C22H16ClN5O2S — CID 3994099

IUPACN-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
SMILESO=C(Cc1cn2ccsc2n1)/N=N/c1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H16ClN5O2S/c23-15-7-5-14(6-8-15)12-28-18-4-2-1-3-17(18)20(21(28)30)26-25-19(29)11-16-13-27-9-10-31-22(27)24-16/h1-10,13,30H,11-12H2/b26-25+
InChIKeyKJRYFNGGFVYFPT-OCEACIFDSA-N
MW449.92 g/mol
LogP5.61
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide (PubChem CID 3994099) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
PubChem CID3994099
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
SMILESO=C(Cc1cn2ccsc2n1)/N=N/c1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H16ClN5O2S/c23-15-7-5-14(6-8-15)12-28-18-4-2-1-3-17(18)20(21(28)30)26-25-19(29)11-16-13-27-9-10-31-22(27)24-16/h1-10,13,30H,11-12H2/b26-25+
InChIKeyKJRYFNGGFVYFPT-OCEACIFDSA-N
XLogP5.61
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide (CID 3994099) is N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide is O=C(Cc1cn2ccsc2n1)/N=N/c1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide?
The InChIKey is KJRYFNGGFVYFPT-OCEACIFDSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c23-15-7-5-14(6-8-15)12-28-18-4-2-1-3-17(18)20(21(28)30)26-25-19(29)11-16-13-27-9-10-31-22(27)24-16/h1-10,13,30H,11-12H2/b26-25+.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide?
N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide has a molecular weight of 449.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide is sourced from PubChem (CID 3994099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).