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

C17H17N3O3S3 — CID 2271808

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)NC2=NCCS2)C1=O
InChIInChI=1S/C17H17N3O3S3/c1-23-12-5-3-2-4-11(12)10-13-15(22)20(17(24)26-13)8-6-14(21)19-16-18-7-9-25-16/h2-5,10H,6-9H2,1H3,(H,18,19,21)/b13-10-
InChIKeyMTLMEICVGIIZKR-RAXLEYEMSA-N
MW407.54 g/mol
LogP2.51
Rot. Bonds5

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 2271808) has the molecular formula C17H17N3O3S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID2271808
Molecular FormulaC17H17N3O3S3
Molecular Weight407.54 g/mol
Exact Mass407.04
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)NC2=NCCS2)C1=O
InChIInChI=1S/C17H17N3O3S3/c1-23-12-5-3-2-4-11(12)10-13-15(22)20(17(24)26-13)8-6-14(21)19-16-18-7-9-25-16/h2-5,10H,6-9H2,1H3,(H,18,19,21)/b13-10-
InChIKeyMTLMEICVGIIZKR-RAXLEYEMSA-N
XLogP2.51
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.51
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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Related Compounds

5-(2-Methoxy-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-thiazolidin-4-one
CID 1585513
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 5767237
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
3-{5-[(2-methoxyphenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3-yl)}-N-(3-m orpholin-4-ylpropyl)propanamide
CID 5768666
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 17408043
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145767
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 702098
(5E)-5-[(2,5-Dimethoxyphenyl)methylidene]-2-(pyrrolidin-1-YL)-4,5-dihydro-1,3-thiazol-4-one
CID 700488
(E)-5-(2-methoxybenzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 700832
(5E)-5-[(4-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 702096
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
N-(2-methoxyphenethyl)-2-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 44044782

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 2271808) is N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NC2=NCCS2)C1=O.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is MTLMEICVGIIZKR-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H17N3O3S3/c1-23-12-5-3-2-4-11(12)10-13-15(22)20(17(24)26-13)8-6-14(21)19-16-18-7-9-25-16/h2-5,10H,6-9H2,1H3,(H,18,19,21)/b13-10-.
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 407.54 g/mol, XLogP of 2.51, 5 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)-3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 2271808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).