N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

C22H21N3O4S — CID 24539175

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H21N3O4S/c1-13-18-15(8-5-9-16(18)26)24-19(13)20(27)23-10-11-25-21(28)17(30-22(25)29)12-14-6-3-2-4-7-14/h2-4,6-7,12,24H,5,8-11H2,1H3,(H,23,27)/b17-12-
InChIKeyOBTGBGLMUCWDER-ATVHPVEESA-N
MW423.49 g/mol
LogP3.31
Rot. Bonds5

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 24539175) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID24539175
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C22H21N3O4S/c1-13-18-15(8-5-9-16(18)26)24-19(13)20(27)23-10-11-25-21(28)17(30-22(25)29)12-14-6-3-2-4-7-14/h2-4,6-7,12,24H,5,8-11H2,1H3,(H,23,27)/b17-12-
InChIKeyOBTGBGLMUCWDER-ATVHPVEESA-N
XLogP3.31
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6212501
2-methoxyethyl 5-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55719826
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-phenylacetamide
CID 3422835
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 6212208
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-bromobenzamide
CID 5125609
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 55997693
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-fluorophenyl)acetamide
CID 6041309
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide (CID 24539175) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is Cc1c(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)[nH]c2c1C(=O)CCC2.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is OBTGBGLMUCWDER-ATVHPVEESA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13-18-15(8-5-9-16(18)26)24-19(13)20(27)23-10-11-25-21(28)17(30-22(25)29)12-14-6-3-2-4-7-14/h2-4,6-7,12,24H,5,8-11H2,1H3,(H,23,27)/b17-12-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 24539175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).