3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid

C19H15NO4S2 — CID 136611209

IUPAC3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C=CC=C2C(=O)C=Cc3ccccc32)sc1=S
InChIInChI=1S/C19H15NO4S2/c21-15-9-8-12-4-1-2-5-13(12)14(15)6-3-7-16-18(24)20(19(25)26-16)11-10-17(22)23/h1-9,24H,10-11H2,(H,22,23)
InChIKeyITSOCZVKWAHBPC-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.15
Rot. Bonds5

About 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid

3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (PubChem CID 136611209) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
PubChem CID136611209
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(O)c(C=CC=C2C(=O)C=Cc3ccccc32)sc1=S
InChIInChI=1S/C19H15NO4S2/c21-15-9-8-12-4-1-2-5-13(12)14(15)6-3-7-16-18(24)20(19(25)26-16)11-10-17(22)23/h1-9,24H,10-11H2,(H,22,23)
InChIKeyITSOCZVKWAHBPC-UHFFFAOYSA-N
XLogP4.15
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid (CID 136611209) is 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is O=C(O)CCn1c(O)c(C=CC=C2C(=O)C=Cc3ccccc32)sc1=S.
What is the InChIKey of 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
The InChIKey is ITSOCZVKWAHBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-15-9-8-12-4-1-2-5-13(12)14(15)6-3-7-16-18(24)20(19(25)26-16)11-10-17(22)23/h1-9,24H,10-11H2,(H,22,23).
What are the key properties of 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid?
3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid has a molecular weight of 385.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid is sourced from PubChem (CID 136611209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).