N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C17H17N3O4S3 — CID 6202707

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)NC3=NCCS3)C2=O)cc1OC
InChIInChI=1S/C17H17N3O4S3/c1-23-11-4-3-10(7-12(11)24-2)8-13-15(22)20(17(25)27-13)9-14(21)19-16-18-5-6-26-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,21)/b13-8-
InChIKeyUTSUCWGDEUOVLT-JYRVWZFOSA-N
MW423.54 g/mol
LogP2.12
Rot. Bonds5

About N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6202707) has the molecular formula C17H17N3O4S3 and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID6202707
Molecular FormulaC17H17N3O4S3
Molecular Weight423.54 g/mol
Exact Mass423.04
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(/C=C2\SC(=S)N(CC(=O)NC3=NCCS3)C2=O)cc1OC
InChIInChI=1S/C17H17N3O4S3/c1-23-11-4-3-10(7-12(11)24-2)8-13-15(22)20(17(25)27-13)9-14(21)19-16-18-5-6-26-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,21)/b13-8-
InChIKeyUTSUCWGDEUOVLT-JYRVWZFOSA-N
XLogP2.12
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6202707) is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccc(/C=C2\SC(=S)N(CC(=O)NC3=NCCS3)C2=O)cc1OC.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is UTSUCWGDEUOVLT-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17N3O4S3/c1-23-11-4-3-10(7-12(11)24-2)8-13-15(22)20(17(25)27-13)9-14(21)19-16-18-5-6-26-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,19,21)/b13-8-.
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6202707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).