N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H19N3O5S3 — CID 2268273

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5S3/c1-28-14-8-12(9-15(29-2)19(14)30-3)10-17-20(27)25(22(31)33-17)11-18(26)24-21-23-13-6-4-5-7-16(13)32-21/h4-10H,11H2,1-3H3,(H,23,24,26)/b17-10+
InChIKeyXRXJJQVVKJZHGL-LICLKQGHSA-N
MW501.61 g/mol
LogP4.16
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 2268273) has the molecular formula C22H19N3O5S3 and a molecular weight of 501.61 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID2268273
Molecular FormulaC22H19N3O5S3
Molecular Weight501.61 g/mol
Exact Mass501.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5S3/c1-28-14-8-12(9-15(29-2)19(14)30-3)10-17-20(27)25(22(31)33-17)11-18(26)24-21-23-13-6-4-5-7-16(13)32-21/h4-10H,11H2,1-3H3,(H,23,24,26)/b17-10+
InChIKeyXRXJJQVVKJZHGL-LICLKQGHSA-N
XLogP4.16
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 2268273) is N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3nc4ccccc4s3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is XRXJJQVVKJZHGL-LICLKQGHSA-N. The full InChI is InChI=1S/C22H19N3O5S3/c1-28-14-8-12(9-15(29-2)19(14)30-3)10-17-20(27)25(22(31)33-17)11-18(26)24-21-23-13-6-4-5-7-16(13)32-21/h4-10H,11H2,1-3H3,(H,23,24,26)/b17-10+.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 501.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 2268273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).