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

C19H21N3O2S3 — CID 1349544

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1
InChIInChI=1S/C19H21N3O2S3/c1-2-13-5-7-14(8-6-13)12-15-17(24)22(19(25)27-15)10-3-4-16(23)21-18-20-9-11-26-18/h5-8,12H,2-4,9-11H2,1H3,(H,20,21,23)/b15-12-
InChIKeyYJZHGYGRPWTBSS-QINSGFPZSA-N
MW419.60 g/mol
LogP3.45
Rot. Bonds6

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 1349544) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)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-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
PubChem CID1349544
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1
InChIInChI=1S/C19H21N3O2S3/c1-2-13-5-7-14(8-6-13)12-15-17(24)22(19(25)27-15)10-3-4-16(23)21-18-20-9-11-26-18/h5-8,12H,2-4,9-11H2,1H3,(H,20,21,23)/b15-12-
InChIKeyYJZHGYGRPWTBSS-QINSGFPZSA-N
XLogP3.45
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-ethylphenyl)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-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 1349544) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)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-[(4-ethylphenyl)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-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is YJZHGYGRPWTBSS-QINSGFPZSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c1-2-13-5-7-14(8-6-13)12-15-17(24)22(19(25)27-15)10-3-4-16(23)21-18-20-9-11-26-18/h5-8,12H,2-4,9-11H2,1H3,(H,20,21,23)/b15-12-.
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 419.60 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 1349544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).