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

C18H24BrFN4O3S — CID 67348582

IUPAC4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide
SMILESBr.CN1/C(=N\C2CCCCCC2)SCC1c1cc(F)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23FN4O3S.BrH/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);1H/b21-18+;
InChIKeyYMSSAMMYENTOFE-GOSREXKOSA-N
MW475.38 g/mol
LogP4.21
Rot. Bonds4

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

4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide (PubChem CID 67348582) has the molecular formula C18H24BrFN4O3S and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide.

Molecular Properties

Compound Name4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide
PubChem CID67348582
Molecular FormulaC18H24BrFN4O3S
Molecular Weight475.38 g/mol
Exact Mass474.07
IUPAC Name4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide
SMILESBr.CN1/C(=N\C2CCCCCC2)SCC1c1cc(F)c(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23FN4O3S.BrH/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);1H/b21-18+;
InChIKeyYMSSAMMYENTOFE-GOSREXKOSA-N
XLogP4.21
TPSA101.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide?
The IUPAC name of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide (CID 67348582) is 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide.
What is the SMILES notation for 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide?
The canonical SMILES for 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide is Br.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;hydrobromide?
The InChIKey is YMSSAMMYENTOFE-GOSREXKOSA-N. The full InChI is InChI=1S/C18H23FN4O3S.BrH/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);1H/b21-18+;.
What are the key properties of 4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide?
4-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-2-fluoro-5-nitrobenzamide;hydrobromide has a molecular weight of 475.38 g/mol, XLogP of 4.21, 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;hydrobromide is sourced from PubChem (CID 67348582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).