N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C22H21ClN4O4S — CID 42994132

IUPACN-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1cc(C)cc(/N=C2\SC(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C(=O)N2C2CC2)c1
InChIInChI=1S/C22H21ClN4O4S/c1-12-7-13(2)9-14(8-12)24-22-26(15-3-4-15)21(29)19(32-22)11-20(28)25-18-10-16(27(30)31)5-6-17(18)23/h5-10,15,19H,3-4,11H2,1-2H3,(H,25,28)/b24-22-
InChIKeyXSFAUEHTCKTZIY-GYHWCHFESA-N
MW472.95 g/mol
LogP4.99
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42994132) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID42994132
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCc1cc(C)cc(/N=C2\SC(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C(=O)N2C2CC2)c1
InChIInChI=1S/C22H21ClN4O4S/c1-12-7-13(2)9-14(8-12)24-22-26(15-3-4-15)21(29)19(32-22)11-20(28)25-18-10-16(27(30)31)5-6-17(18)23/h5-10,15,19H,3-4,11H2,1-2H3,(H,25,28)/b24-22-
InChIKeyXSFAUEHTCKTZIY-GYHWCHFESA-N
XLogP4.99
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 3499708
2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715778
2-[(5S)-3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 2700552
2-[(5S)-3-cyclopropyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8715564
2-[(5R)-3-cyclopropyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7974073
2-[(5S)-3-cyclopropyl-2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 7974349
2-[(5S)-3-cyclopropyl-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8715661
2-[(5S)-3-cyclopropyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715693
2-[(5R)-3-cyclopropyl-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 8716025
2-[3-cyclopropyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxyphenyl)acetamide
CID 42990676
2-[(5R)-3-cyclopropyl-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8825808
N-(2,5-dichlorophenyl)-2-[(5R)-3-methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 35177861

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 42994132) is N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1cc(C)cc(/N=C2\SC(CC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C(=O)N2C2CC2)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is XSFAUEHTCKTZIY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-12-7-13(2)9-14(8-12)24-22-26(15-3-4-15)21(29)19(32-22)11-20(28)25-18-10-16(27(30)31)5-6-17(18)23/h5-10,15,19H,3-4,11H2,1-2H3,(H,25,28)/b24-22-.
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 472.95 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[3-cyclopropyl-2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42994132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).