(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide

C16H10ClN5O6S — CID 136828524

IUPAC(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide
SMILESO=C1N/C(=N\c2ccccc2Cl)S[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN5O6S/c17-9-3-1-2-4-10(9)19-16-20-15(24)13(29-16)14(23)18-11-6-5-8(21(25)26)7-12(11)22(27)28/h1-7,13H,(H,18,23)(H,19,20,24)/t13-/m0/s1
InChIKeyUDTUHMYVLPIEBB-ZDUSSCGKSA-N
MW435.81 g/mol
LogP3.01
Rot. Bonds5

About (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide

(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide (PubChem CID 136828524) has the molecular formula C16H10ClN5O6S and a molecular weight of 435.81 g/mol. Its IUPAC name is (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide
PubChem CID136828524
Molecular FormulaC16H10ClN5O6S
Molecular Weight435.81 g/mol
Exact Mass435.00
IUPAC Name(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide
SMILESO=C1N/C(=N\c2ccccc2Cl)S[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN5O6S/c17-9-3-1-2-4-10(9)19-16-20-15(24)13(29-16)14(23)18-11-6-5-8(21(25)26)7-12(11)22(27)28/h1-7,13H,(H,18,23)(H,19,20,24)/t13-/m0/s1
InChIKeyUDTUHMYVLPIEBB-ZDUSSCGKSA-N
XLogP3.01
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(2,4-dinitrophenyl)carbamic acid
CID 154114547
(E)-3-(3-chlorophenyl)-N-(2,4-dinitrophenyl)prop-2-enamide
CID 6060588
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
2-[(5S)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-[[2-[(5R)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 136715850
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135775065
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 136828528
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide?
The IUPAC name of (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide (CID 136828524) is (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide?
The canonical SMILES for (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide is O=C1N/C(=N\c2ccccc2Cl)S[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide?
The InChIKey is UDTUHMYVLPIEBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H10ClN5O6S/c17-9-3-1-2-4-10(9)19-16-20-15(24)13(29-16)14(23)18-11-6-5-8(21(25)26)7-12(11)22(27)28/h1-7,13H,(H,18,23)(H,19,20,24)/t13-/m0/s1.
What are the key properties of (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide?
(5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide has a molecular weight of 435.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-chlorophenyl)imino-N-(2,4-dinitrophenyl)-4-oxo-1,3-thiazolidine-5-carboxamide is sourced from PubChem (CID 136828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).