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

C18H19N3O3S3 — CID 6201919

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)c1
InChIInChI=1S/C18H19N3O3S3/c1-24-13-5-2-4-12(10-13)11-14-16(23)21(18(25)27-14)8-3-6-15(22)20-17-19-7-9-26-17/h2,4-5,10-11H,3,6-9H2,1H3,(H,19,20,22)/b14-11-
InChIKeyALMJOIMYHVRADR-KAMYIIQDSA-N
MW421.57 g/mol
LogP2.90
Rot. Bonds6

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 6201919) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID6201919
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)c1
InChIInChI=1S/C18H19N3O3S3/c1-24-13-5-2-4-12(10-13)11-14-16(23)21(18(25)27-14)8-3-6-15(22)20-17-19-7-9-26-17/h2,4-5,10-11H,3,6-9H2,1H3,(H,19,20,22)/b14-11-
InChIKeyALMJOIMYHVRADR-KAMYIIQDSA-N
XLogP2.90
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 6201919) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is COc1cccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)c1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is ALMJOIMYHVRADR-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c1-24-13-5-2-4-12(10-13)11-14-16(23)21(18(25)27-14)8-3-6-15(22)20-17-19-7-9-26-17/h2,4-5,10-11H,3,6-9H2,1H3,(H,19,20,22)/b14-11-.
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 421.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 6201919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).