4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide

C18H23FN4O3S — CID 67348583

IUPAC4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide
SMILESCN1/C(=N\C2CCCCCC2)SCC1c1cc(F)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23FN4O3S/c1-22-16(10-27-18(22)21-11-6-4-2-3-5-7-11)13-8-14(19)12(17(20)24)9-15(13)23(25)26/h8-9,11,16H,2-7,10H2,1H3,(H2,20,24)/b21-18+
InChIKeySGKAVEJPZAXLGC-DYTRJAOYSA-N
MW394.47 g/mol
LogP3.63
Rot. Bonds4

About 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide

4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide (PubChem CID 67348583) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound Name4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide
PubChem CID67348583
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide
SMILESCN1/C(=N\C2CCCCCC2)SCC1c1cc(F)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23FN4O3S/c1-22-16(10-27-18(22)21-11-6-4-2-3-5-7-11)13-8-14(19)12(17(20)24)9-15(13)23(25)26/h8-9,11,16H,2-7,10H2,1H3,(H2,20,24)/b21-18+
InChIKeySGKAVEJPZAXLGC-DYTRJAOYSA-N
XLogP3.63
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide
CID 67348582
2-cycloheptylimino-N-(3,4-difluorophenyl)-3-methyl-1,3-thiazolidine-4-carboxamide
CID 140532192
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297
N-(2-cyclohexylimino-3,5-dimethyl-1,3-thiazolidin-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 67349054
2-(2-cyclohexylimino-3-methyl-1,3-thiazolidin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 67347825
methyl 2-cyclopropyl-4-fluoro-5-nitrobenzoate
CID 58575084
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082
2-fluoro-5-(4-methyl-1,4-diazepan-1-yl)-4-nitrobenzoic acid
CID 104699617
(4,5-difluoro-2-nitrophenyl)-(thian-2-yl)methanone
CID 80595629
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
5-amino-N-cyclohexyl-4-fluoro-N-methyl-2-nitrobenzamide
CID 62156412

Frequently Asked Questions

What is the IUPAC name of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide (CID 67348583) is 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide is CN1/C(=N\C2CCCCCC2)SCC1c1cc(F)c(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide?
The InChIKey is SGKAVEJPZAXLGC-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-22-16(10-27-18(22)21-11-6-4-2-3-5-7-11)13-8-14(19)12(17(20)24)9-15(13)23(25)26/h8-9,11,16H,2-7,10H2,1H3,(H2,20,24)/b21-18+.
What are the key properties of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide?
4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide has a molecular weight of 394.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 67348583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).