N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide

C22H19FN4O4S2 — CID 25072167

IUPACN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19FN4O4S2/c1-13-25-19(20(33-13)14-5-7-16(23)8-6-14)22(29)26-12-32-11-18(26)10-24-21(28)15-3-2-4-17(9-15)27(30)31/h2-9,18H,10-12H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyXIVNOGWLUHQEIA-GOSISDBHSA-N
MW486.55 g/mol
LogP4.11
Rot. Bonds6

About N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide

N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide (PubChem CID 25072167) has the molecular formula C22H19FN4O4S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide
PubChem CID25072167
Molecular FormulaC22H19FN4O4S2
Molecular Weight486.55 g/mol
Exact Mass486.08
IUPAC NameN-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide
SMILESCc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H19FN4O4S2/c1-13-25-19(20(33-13)14-5-7-16(23)8-6-14)22(29)26-12-32-11-18(26)10-24-21(28)15-3-2-4-17(9-15)27(30)31/h2-9,18H,10-12H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyXIVNOGWLUHQEIA-GOSISDBHSA-N
XLogP4.11
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide (CID 25072167) is N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide is Cc1nc(C(=O)N2CSC[C@H]2CNC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is XIVNOGWLUHQEIA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19FN4O4S2/c1-13-25-19(20(33-13)14-5-7-16(23)8-6-14)22(29)26-12-32-11-18(26)10-24-21(28)15-3-2-4-17(9-15)27(30)31/h2-9,18H,10-12H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide?
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 486.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 25072167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).