3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C12H13N3O3S4 — CID 3034354

IUPAC3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESC=CCN1C(=O)/C(=C2/SC(SCCC(=O)O)=NN2C)SC1=S
InChIInChI=1S/C12H13N3O3S4/c1-3-5-15-9(18)8(21-12(15)19)10-14(2)13-11(22-10)20-6-4-7(16)17/h3H,1,4-6H2,2H3,(H,16,17)/b10-8-
InChIKeyBWPACKUSUFELQM-NTMALXAHSA-N
MW375.52 g/mol
LogP2.36
Rot. Bonds5

About 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 3034354) has the molecular formula C12H13N3O3S4 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID3034354
Molecular FormulaC12H13N3O3S4
Molecular Weight375.52 g/mol
Exact Mass374.98
IUPAC Name3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESC=CCN1C(=O)/C(=C2/SC(SCCC(=O)O)=NN2C)SC1=S
InChIInChI=1S/C12H13N3O3S4/c1-3-5-15-9(18)8(21-12(15)19)10-14(2)13-11(22-10)20-6-4-7(16)17/h3H,1,4-6H2,2H3,(H,16,17)/b10-8-
InChIKeyBWPACKUSUFELQM-NTMALXAHSA-N
XLogP2.36
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 3034354) is 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is C=CCN1C(=O)/C(=C2/SC(SCCC(=O)O)=NN2C)SC1=S.
What is the InChIKey of 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is BWPACKUSUFELQM-NTMALXAHSA-N. The full InChI is InChI=1S/C12H13N3O3S4/c1-3-5-15-9(18)8(21-12(15)19)10-14(2)13-11(22-10)20-6-4-7(16)17/h3H,1,4-6H2,2H3,(H,16,17)/b10-8-.
What are the key properties of 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 375.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 3034354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).