2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H10BrNO3S2 — CID 10070000

IUPAC2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc3ccccc3c2Br)SC1=S
InChIInChI=1S/C16H10BrNO3S2/c17-14-10(6-5-9-3-1-2-4-11(9)14)7-12-15(21)18(8-13(19)20)16(22)23-12/h1-7H,8H2,(H,19,20)/b12-7-
InChIKeyPDKGJWACKWSPEQ-GHXNOFRVSA-N
MW408.30 g/mol
LogP3.89
Rot. Bonds3

About 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 10070000) has the molecular formula C16H10BrNO3S2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID10070000
Molecular FormulaC16H10BrNO3S2
Molecular Weight408.30 g/mol
Exact Mass406.93
IUPAC Name2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc3ccccc3c2Br)SC1=S
InChIInChI=1S/C16H10BrNO3S2/c17-14-10(6-5-9-3-1-2-4-11(9)14)7-12-15(21)18(8-13(19)20)16(22)23-12/h1-7H,8H2,(H,19,20)/b12-7-
InChIKeyPDKGJWACKWSPEQ-GHXNOFRVSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.89
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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Related Compounds

2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
2-[5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4306992
2-[(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6524972
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4893950
11-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6136950
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355
2-[5-[(2-butoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3481285
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 10070000) is 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc3ccccc3c2Br)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PDKGJWACKWSPEQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H10BrNO3S2/c17-14-10(6-5-9-3-1-2-4-11(9)14)7-12-15(21)18(8-13(19)20)16(22)23-12/h1-7H,8H2,(H,19,20)/b12-7-.
What are the key properties of 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 408.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 10070000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).