3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

C18H15N3O2S2 — CID 1390313

IUPAC3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIInChI=1S/C18H15N3O2S2/c22-16(20-14-7-4-9-19-12-14)8-10-21-17(23)15(25-18(21)24)11-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2,(H,20,22)/b15-11-
InChIKeyWLVHHLDNVJWRFW-PTNGSMBKSA-N
MW369.47 g/mol
LogP3.31
Rot. Bonds5

About 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (PubChem CID 1390313) has the molecular formula C18H15N3O2S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
PubChem CID1390313
Molecular FormulaC18H15N3O2S2
Molecular Weight369.47 g/mol
Exact Mass369.06
IUPAC Name3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIInChI=1S/C18H15N3O2S2/c22-16(20-14-7-4-9-19-12-14)8-10-21-17(23)15(25-18(21)24)11-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2,(H,20,22)/b15-11-
InChIKeyWLVHHLDNVJWRFW-PTNGSMBKSA-N
XLogP3.31
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (CID 1390313) is 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccnc1.
What is the InChIKey of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is WLVHHLDNVJWRFW-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H15N3O2S2/c22-16(20-14-7-4-9-19-12-14)8-10-21-17(23)15(25-18(21)24)11-13-5-2-1-3-6-13/h1-7,9,11-12H,8,10H2,(H,20,22)/b15-11-.
What are the key properties of 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide has a molecular weight of 369.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 1390313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).