2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C21H20N6O3S2 — CID 171348164

IUPAC2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc(C)c(C)n3Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H20N6O3S2/c1-12-4-9-17-18(10-12)32-20(23-17)24-19(28)11-31-21-22-13(2)14(3)26(21)25-15-5-7-16(8-6-15)27(29)30/h4-10,25H,11H2,1-3H3,(H,23,24,28)
InChIKeyORVDRBYTVUWKBI-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.93
Rot. Bonds7

About 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 171348164) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID171348164
Molecular FormulaC21H20N6O3S2
Molecular Weight468.56 g/mol
Exact Mass468.10
IUPAC Name2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc(C)c(C)n3Nc3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C21H20N6O3S2/c1-12-4-9-17-18(10-12)32-20(23-17)24-19(28)11-31-21-22-13(2)14(3)26(21)25-15-5-7-16(8-6-15)27(29)30/h4-10,25H,11H2,1-3H3,(H,23,24,28)
InChIKeyORVDRBYTVUWKBI-UHFFFAOYSA-N
XLogP4.93
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 171348164) is 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc(C)c(C)n3Nc3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ORVDRBYTVUWKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-12-4-9-17-18(10-12)32-20(23-17)24-19(28)11-31-21-22-13(2)14(3)26(21)25-15-5-7-16(8-6-15)27(29)30/h4-10,25H,11H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 171348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).