N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide

C24H22N2O6S2 — CID 24680505

IUPACN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H22N2O6S2/c1-30-16-10-14(11-17(31-2)21(16)32-3)12-20-23(28)26(24(29)34-20)9-8-25-22(27)19-13-15-6-4-5-7-18(15)33-19/h4-7,10-13H,8-9H2,1-3H3,(H,25,27)/b20-12-
InChIKeyYYDYNWBBTSMHDG-NDENLUEZSA-N
MW498.58 g/mol
LogP4.39
Rot. Bonds8

About N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 24680505) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
PubChem CID24680505
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC NameN-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
SMILESCOc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C24H22N2O6S2/c1-30-16-10-14(11-17(31-2)21(16)32-3)12-20-23(28)26(24(29)34-20)9-8-25-22(27)19-13-15-6-4-5-7-18(15)33-19/h4-7,10-13H,8-9H2,1-3H3,(H,25,27)/b20-12-
InChIKeyYYDYNWBBTSMHDG-NDENLUEZSA-N
XLogP4.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.39
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)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 6214237
N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-fluorobenzamide
CID 2397564
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 2667608
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzamide
CID 6091920
N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 3895936
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6083734
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 30846612
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 24680483
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-benzothiazole-2-carboxamide
CID 2101600
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylpentanamide
CID 24680485
6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
CID 92968404
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide (CID 24680505) is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3cc4ccccc4s3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YYDYNWBBTSMHDG-NDENLUEZSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-30-16-10-14(11-17(31-2)21(16)32-3)12-20-23(28)26(24(29)34-20)9-8-25-22(27)19-13-15-6-4-5-7-18(15)33-19/h4-7,10-13H,8-9H2,1-3H3,(H,25,27)/b20-12-.
What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide?
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24680505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).