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

C20H17FN6O3S2 — CID 171357867

IUPAC2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccc(F)cc3s2)n(Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H17FN6O3S2/c1-11-12(2)26(25-14-4-6-15(7-5-14)27(29)30)20(22-11)31-10-18(28)24-19-23-16-8-3-13(21)9-17(16)32-19/h3-9,25H,10H2,1-2H3,(H,23,24,28)
InChIKeyBKFPCMRBGJLABJ-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.76
Rot. Bonds7

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

2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 171357867) has the molecular formula C20H17FN6O3S2 and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID171357867
Molecular FormulaC20H17FN6O3S2
Molecular Weight472.53 g/mol
Exact Mass472.08
IUPAC Name2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCc1nc(SCC(=O)Nc2nc3ccc(F)cc3s2)n(Nc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H17FN6O3S2/c1-11-12(2)26(25-14-4-6-15(7-5-14)27(29)30)20(22-11)31-10-18(28)24-19-23-16-8-3-13(21)9-17(16)32-19/h3-9,25H,10H2,1-2H3,(H,23,24,28)
InChIKeyBKFPCMRBGJLABJ-UHFFFAOYSA-N
XLogP4.76
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.76
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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Related Compounds

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2378537
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102054
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16899505
3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884241
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 51184950
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 42982369
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 31438941

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 171357867) is 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-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-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is Cc1nc(SCC(=O)Nc2nc3ccc(F)cc3s2)n(Nc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BKFPCMRBGJLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S2/c1-11-12(2)26(25-14-4-6-15(7-5-14)27(29)30)20(22-11)31-10-18(28)24-19-23-16-8-3-13(21)9-17(16)32-19/h3-9,25H,10H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-[4,5-dimethyl-1-(4-nitroanilino)imidazol-2-yl]sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 472.53 g/mol, XLogP of 4.76, 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-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 171357867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).