N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide

C19H12ClN5O3S — CID 112760807

IUPACN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClN5O3S/c20-14-4-2-1-3-13(14)15-10-29-19(22-15)23-18(26)12-5-6-16(17(9-12)25(27)28)24-8-7-21-11-24/h1-11H,(H,22,23,26)
InChIKeyKTUIYBMBRCOMCP-UHFFFAOYSA-N
MW425.86 g/mol
LogP4.81
Rot. Bonds5

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 112760807) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID112760807
Molecular FormulaC19H12ClN5O3S
Molecular Weight425.86 g/mol
Exact Mass425.03
IUPAC NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H12ClN5O3S/c20-14-4-2-1-3-13(14)15-10-29-19(22-15)23-18(26)12-5-6-16(17(9-12)25(27)28)24-8-7-21-11-24/h1-11H,(H,22,23,26)
InChIKeyKTUIYBMBRCOMCP-UHFFFAOYSA-N
XLogP4.81
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-3,5-dinitrobenzamide
CID 19195225
4-imidazol-1-yl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 112761952
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-(5-ethyl-4-propyl-1,3-thiazol-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 52707198
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 40676286
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 18102049
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide (CID 112760807) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is KTUIYBMBRCOMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c20-14-4-2-1-3-13(14)15-10-29-19(22-15)23-18(26)12-5-6-16(17(9-12)25(27)28)24-8-7-21-11-24/h1-11H,(H,22,23,26).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 425.86 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 112760807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).