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

C24H24N2O7S — CID 26210942

IUPACN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C24H24N2O7S/c1-30-17-6-3-15(11-19(17)31-2)5-8-22(27)25-9-10-26-23(28)21(34-24(26)29)13-16-4-7-18-20(12-16)33-14-32-18/h3-4,6-7,11-13H,5,8-10,14H2,1-2H3,(H,25,27)/b21-13-
InChIKeyLTTCMRQNGOWAIM-BKUYFWCQSA-N
MW484.53 g/mol
LogP3.22
Rot. Bonds9

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

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide (PubChem CID 26210942) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 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-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
PubChem CID26210942
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC NameN-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C24H24N2O7S/c1-30-17-6-3-15(11-19(17)31-2)5-8-22(27)25-9-10-26-23(28)21(34-24(26)29)13-16-4-7-18-20(12-16)33-14-32-18/h3-4,6-7,11-13H,5,8-10,14H2,1-2H3,(H,25,27)/b21-13-
InChIKeyLTTCMRQNGOWAIM-BKUYFWCQSA-N
XLogP3.22
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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-(2-methylphenoxy)acetamide
CID 2635867
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4561311
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316
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
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-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901522
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
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-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
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

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-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide (CID 26210942) is N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide.
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-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1OC.
What is the InChIKey of N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is LTTCMRQNGOWAIM-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-30-17-6-3-15(11-19(17)31-2)5-8-22(27)25-9-10-26-23(28)21(34-24(26)29)13-16-4-7-18-20(12-16)33-14-32-18/h3-4,6-7,11-13H,5,8-10,14H2,1-2H3,(H,25,27)/b21-13-.
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-(3,4-dimethoxyphenyl)propanamide?
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 484.53 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 26210942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).