N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide

C25H25N3O6S — CID 30533337

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C25H25N3O6S/c1-25(2,3)23(31)27-17-6-4-5-16(13-17)21(29)26-9-10-28-22(30)20(35-24(28)32)12-15-7-8-18-19(11-15)34-14-33-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,26,29)(H,27,31)/b20-12-
InChIKeyVQEQHARBTULLJM-NDENLUEZSA-N
MW495.56 g/mol
LogP3.87
Rot. Bonds6

About N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide (PubChem CID 30533337) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
PubChem CID30533337
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C25H25N3O6S/c1-25(2,3)23(31)27-17-6-4-5-16(13-17)21(29)26-9-10-28-22(30)20(35-24(28)32)12-15-7-8-18-19(11-15)34-14-33-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,26,29)(H,27,31)/b20-12-
InChIKeyVQEQHARBTULLJM-NDENLUEZSA-N
XLogP3.87
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2675352
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 38352248
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 24658482
4-acetyl-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 24537869
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1H-indole-2-carboxamide
CID 38350367
3-[4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2277094
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2675654
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 2675282

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide (CID 30533337) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide.
What is the SMILES notation for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide?
The InChIKey is VQEQHARBTULLJM-NDENLUEZSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-25(2,3)23(31)27-17-6-4-5-16(13-17)21(29)26-9-10-28-22(30)20(35-24(28)32)12-15-7-8-18-19(11-15)34-14-33-18/h4-8,11-13H,9-10,14H2,1-3H3,(H,26,29)(H,27,31)/b20-12-.
What are the key properties of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide has a molecular weight of 495.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2,2-dimethylpropanoylamino)benzamide is sourced from PubChem (CID 30533337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).