methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate

C15H14N2O3S2 — CID 4570410

IUPACmethyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
SMILESC=CCn1c(O)c(/C=N/c2ccccc2C(=O)OC)sc1=S
InChIInChI=1S/C15H14N2O3S2/c1-3-8-17-13(18)12(22-15(17)21)9-16-11-7-5-4-6-10(11)14(19)20-2/h3-7,9,18H,1,8H2,2H3/b16-9+
InChIKeyOLZFPYIWWSNDGJ-CXUHLZMHSA-N
MW334.42 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate

methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate (PubChem CID 4570410) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
PubChem CID4570410
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Namemethyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
SMILESC=CCn1c(O)c(/C=N/c2ccccc2C(=O)OC)sc1=S
InChIInChI=1S/C15H14N2O3S2/c1-3-8-17-13(18)12(22-15(17)21)9-16-11-7-5-4-6-10(11)14(19)20-2/h3-7,9,18H,1,8H2,2H3/b16-9+
InChIKeyOLZFPYIWWSNDGJ-CXUHLZMHSA-N
XLogP3.71
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate (CID 4570410) is methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate is C=CCn1c(O)c(/C=N/c2ccccc2C(=O)OC)sc1=S.
What is the InChIKey of methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate?
The InChIKey is OLZFPYIWWSNDGJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c1-3-8-17-13(18)12(22-15(17)21)9-16-11-7-5-4-6-10(11)14(19)20-2/h3-7,9,18H,1,8H2,2H3/b16-9+.
What are the key properties of methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate?
methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 4570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).