(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide

C17H13ClFN3O4S — CID 95703211

IUPAC(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClFN3O4S/c18-12-7-10(22(25)26)5-6-11(12)17(24)21-9-27-8-15(21)16(23)20-14-4-2-1-3-13(14)19/h1-7,15H,8-9H2,(H,20,23)/t15-/m0/s1
InChIKeyGQGIQLOWLJHGAR-HNNXBMFYSA-N
MW409.83 g/mol
LogP3.54
Rot. Bonds4

About (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide

(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 95703211) has the molecular formula C17H13ClFN3O4S and a molecular weight of 409.83 g/mol. Its IUPAC name is (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID95703211
Molecular FormulaC17H13ClFN3O4S
Molecular Weight409.83 g/mol
Exact Mass409.03
IUPAC Name(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
SMILESO=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13ClFN3O4S/c18-12-7-10(22(25)26)5-6-11(12)17(24)21-9-27-8-15(21)16(23)20-14-4-2-1-3-13(14)19/h1-7,15H,8-9H2,(H,20,23)/t15-/m0/s1
InChIKeyGQGIQLOWLJHGAR-HNNXBMFYSA-N
XLogP3.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3,5-dimethoxybenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 42745754
3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
CID 56530411
(4R)-3-(3-cyanobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 95236593
3-(4-tert-butylbenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 42745326
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
3-(2-ethylbutanoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 4317382
3-benzoyl-N-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 51330773
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
(4R)-N-(2-fluorophenyl)-3-[2-(1H-pyrrol-2-yl)acetyl]-1,3-thiazolidine-4-carboxamide
CID 97067644
(4S)-N-(2-fluorophenyl)-3-(2-naphthalen-1-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 95154769
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide (CID 95703211) is (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide is O=C(Nc1ccccc1F)[C@@H]1CSCN1C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is GQGIQLOWLJHGAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4S/c18-12-7-10(22(25)26)5-6-11(12)17(24)21-9-27-8-15(21)16(23)20-14-4-2-1-3-13(14)19/h1-7,15H,8-9H2,(H,20,23)/t15-/m0/s1.
What are the key properties of (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide?
(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 409.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95703211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).