N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline

C28H24ClFN6O4S — CID 159277820

IUPACN-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline
SMILESCC(C(=O)Cc1nc2ccc(NC(=O)c3cscn3)cc2n1C)c1cccc(Cl)c1.Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C22H19ClN4O2S.C6H5FN2O2/c1-13(14-4-3-5-15(23)8-14)20(28)10-21-26-17-7-6-16(9-19(17)27(21)2)25-22(29)18-11-30-12-24-18;7-5-3-4(8)1-2-6(5)9(10)11/h3-9,11-13H,10H2,1-2H3,(H,25,29);1-3H,8H2
InChIKeyKYNMTYCXBXRILD-UHFFFAOYSA-N
MW595.06 g/mol
LogP6.17
Rot. Bonds7

About N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline

N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline (PubChem CID 159277820) has the molecular formula C28H24ClFN6O4S and a molecular weight of 595.06 g/mol. Its IUPAC name is N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline
PubChem CID159277820
Molecular FormulaC28H24ClFN6O4S
Molecular Weight595.06 g/mol
Exact Mass594.13
IUPAC NameN-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline
SMILESCC(C(=O)Cc1nc2ccc(NC(=O)c3cscn3)cc2n1C)c1cccc(Cl)c1.Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C22H19ClN4O2S.C6H5FN2O2/c1-13(14-4-3-5-15(23)8-14)20(28)10-21-26-17-7-6-16(9-19(17)27(21)2)25-22(29)18-11-30-12-24-18;7-5-3-4(8)1-2-6(5)9(10)11/h3-9,11-13H,10H2,1-2H3,(H,25,29);1-3H,8H2
InChIKeyKYNMTYCXBXRILD-UHFFFAOYSA-N
XLogP6.17
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline?
The IUPAC name of N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline (CID 159277820) is N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline.
What is the SMILES notation for N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline?
The canonical SMILES for N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline is CC(C(=O)Cc1nc2ccc(NC(=O)c3cscn3)cc2n1C)c1cccc(Cl)c1.Nc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline?
The InChIKey is KYNMTYCXBXRILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S.C6H5FN2O2/c1-13(14-4-3-5-15(23)8-14)20(28)10-21-26-17-7-6-16(9-19(17)27(21)2)25-22(29)18-11-30-12-24-18;7-5-3-4(8)1-2-6(5)9(10)11/h3-9,11-13H,10H2,1-2H3,(H,25,29);1-3H,8H2.
What are the key properties of N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline?
N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline has a molecular weight of 595.06 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chlorophenyl)-2-oxobutyl]-3-methylbenzimidazol-5-yl]-1,3-thiazole-4-carboxamide;3-fluoro-4-nitroaniline is sourced from PubChem (CID 159277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).