3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide

C18H13ClN4O4S — CID 56530411

IUPAC3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H13ClN4O4S/c19-15-6-5-13(23(26)27)7-14(15)18(25)22-10-28-9-16(22)17(24)21-12-3-1-11(8-20)2-4-12/h1-7,16H,9-10H2,(H,21,24)
InChIKeyDAAGTXAMRRATQD-UHFFFAOYSA-N
MW416.85 g/mol
LogP3.27
Rot. Bonds4

About 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide

3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 56530411) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID56530411
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H13ClN4O4S/c19-15-6-5-13(23(26)27)7-14(15)18(25)22-10-28-9-16(22)17(24)21-12-3-1-11(8-20)2-4-12/h1-7,16H,9-10H2,(H,21,24)
InChIKeyDAAGTXAMRRATQD-UHFFFAOYSA-N
XLogP3.27
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4S)-N-(4-cyanophenyl)-3-(cyclopropanecarbonyl)-1,3-thiazolidine-4-carboxamide
CID 95156736
3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
CID 56530096
(4R)-3-(2-chloro-4-nitrobenzoyl)-N-(2-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 95703211
(4S)-N-(4-cyanophenyl)-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxamide
CID 95308769
(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 136742385
(4R)-3-benzoyl-N-(3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 71889011
3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 24690033
(4R)-N-(4-cyanophenyl)-3-[2-[(2S)-oxolan-2-yl]acetyl]-1,3-thiazolidine-4-carboxamide
CID 95327247
(4R)-N-(4-cyanophenyl)-3-[(E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 95154199
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
methyl 5-acetyl-2-[2-[(4R)-4-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 95302125
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide (CID 56530411) is 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide is N#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is DAAGTXAMRRATQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c19-15-6-5-13(23(26)27)7-14(15)18(25)22-10-28-9-16(22)17(24)21-12-3-1-11(8-20)2-4-12/h1-7,16H,9-10H2,(H,21,24).
What are the key properties of 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrobenzoyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 56530411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).