4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C21H13NO3S2 — CID 1279877

IUPAC4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1
InChIInChI=1S/C21H13NO3S2/c23-19-18(12-15-6-3-5-13-4-1-2-7-17(13)15)27-21(26)22(19)16-10-8-14(9-11-16)20(24)25/h1-12H,(H,24,25)/b18-12-
InChIKeyMPIUVTPLAGTMLD-PDGQHHTCSA-N
MW391.47 g/mol
LogP4.94
Rot. Bonds3

About 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 1279877) has the molecular formula C21H13NO3S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID1279877
Molecular FormulaC21H13NO3S2
Molecular Weight391.47 g/mol
Exact Mass391.03
IUPAC Name4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1
InChIInChI=1S/C21H13NO3S2/c23-19-18(12-15-6-3-5-13-4-1-2-7-17(13)15)27-21(26)22(19)16-10-8-14(9-11-16)20(24)25/h1-12H,(H,24,25)/b18-12-
InChIKeyMPIUVTPLAGTMLD-PDGQHHTCSA-N
XLogP4.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 1279877) is 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3cccc4ccccc34)SC2=S)cc1.
What is the InChIKey of 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is MPIUVTPLAGTMLD-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H13NO3S2/c23-19-18(12-15-6-3-5-13-4-1-2-7-17(13)15)27-21(26)22(19)16-10-8-14(9-11-16)20(24)25/h1-12H,(H,24,25)/b18-12-.
What are the key properties of 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 1279877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).