N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C25H25N3O9S — CID 24981491

IUPACN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H25N3O9S/c1-33-18-10-15(11-19(34-2)22(18)35-3)23(30)27-12-21(29)26-6-7-28-24(31)20(38-25(28)32)9-14-4-5-16-17(8-14)37-13-36-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,26,29)(H,27,30)/b20-9-
InChIKeyNEVIQTGADBDCDW-UKWGHVSLSA-N
MW543.55 g/mol
LogP2.02
Rot. Bonds10

About N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 24981491) has the molecular formula C25H25N3O9S and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID24981491
Molecular FormulaC25H25N3O9S
Molecular Weight543.55 g/mol
Exact Mass543.13
IUPAC NameN-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H25N3O9S/c1-33-18-10-15(11-19(34-2)22(18)35-3)23(30)27-12-21(29)26-6-7-28-24(31)20(38-25(28)32)9-14-4-5-16-17(8-14)37-13-36-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,26,29)(H,27,30)/b20-9-
InChIKeyNEVIQTGADBDCDW-UKWGHVSLSA-N
XLogP2.02
TPSA141.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 24981491) is N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)NCCN2C(=O)S/C(=C\c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is NEVIQTGADBDCDW-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H25N3O9S/c1-33-18-10-15(11-19(34-2)22(18)35-3)23(30)27-12-21(29)26-6-7-28-24(31)20(38-25(28)32)9-14-4-5-16-17(8-14)37-13-36-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,26,29)(H,27,30)/b20-9-.
What are the key properties of N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 543.55 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 24981491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).