N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide

C19H18N2O5S2 — CID 2379777

IUPACN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C19H18N2O5S2/c1-25-13-8-12(9-14(10-13)26-2)17(22)20-5-6-21-18(23)16(28-19(21)24)11-15-4-3-7-27-15/h3-4,7-11H,5-6H2,1-2H3,(H,20,22)/b16-11-
InChIKeyDTSNFUOLKIXMIH-WJDWOHSUSA-N
MW418.50 g/mol
LogP3.23
Rot. Bonds7

About N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide

N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide (PubChem CID 2379777) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide
PubChem CID2379777
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C19H18N2O5S2/c1-25-13-8-12(9-14(10-13)26-2)17(22)20-5-6-21-18(23)16(28-19(21)24)11-15-4-3-7-27-15/h3-4,7-11H,5-6H2,1-2H3,(H,20,22)/b16-11-
InChIKeyDTSNFUOLKIXMIH-WJDWOHSUSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide (CID 2379777) is N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)c1.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide?
The InChIKey is DTSNFUOLKIXMIH-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c1-25-13-8-12(9-14(10-13)26-2)17(22)20-5-6-21-18(23)16(28-19(21)24)11-15-4-3-7-27-15/h3-4,7-11H,5-6H2,1-2H3,(H,20,22)/b16-11-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide?
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide has a molecular weight of 418.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2379777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).