N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide

C22H19N3O5S2 — CID 2101600

IUPACN-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nc4ccccc4s3)C2=O)cc1OC
InChIInChI=1S/C22H19N3O5S2/c1-29-15-8-7-13(11-16(15)30-2)12-18-21(27)25(22(28)32-18)10-9-23-19(26)20-24-14-5-3-4-6-17(14)31-20/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)/b18-12+
InChIKeyTXRONMMHASEJPA-LDADJPATSA-N
MW469.54 g/mol
LogP3.78
Rot. Bonds7

About N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide

N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 2101600) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID2101600
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC NameN-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nc4ccccc4s3)C2=O)cc1OC
InChIInChI=1S/C22H19N3O5S2/c1-29-15-8-7-13(11-16(15)30-2)12-18-21(27)25(22(28)32-18)10-9-23-19(26)20-24-14-5-3-4-6-17(14)31-20/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)/b18-12+
InChIKeyTXRONMMHASEJPA-LDADJPATSA-N
XLogP3.78
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.78
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-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 24680505
N-[2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylsulfanylbenzamide
CID 16550495
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-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 8901522
N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanehydrazide
CID 6203679
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 2667608
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-chloro-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7945008

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide (CID 2101600) is N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3nc4ccccc4s3)C2=O)cc1OC.
What is the InChIKey of N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is TXRONMMHASEJPA-LDADJPATSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-29-15-8-7-13(11-16(15)30-2)12-18-21(27)25(22(28)32-18)10-9-23-19(26)20-24-14-5-3-4-6-17(14)31-20/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)/b18-12+.
What are the key properties of N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 2101600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).