2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C26H20N2O3S3 — CID 163676405

IUPAC2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc2c(cc1C)N(c1ccccc1)c1ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc1S2
InChIInChI=1S/C26H20N2O3S3/c1-15-10-20-21(11-16(15)2)33-22-12-17(8-9-19(22)28(20)18-6-4-3-5-7-18)13-23-25(31)27(14-24(29)30)26(32)34-23/h3-13H,14H2,1-2H3,(H,29,30)/b23-13-
InChIKeyJHBTZDJVVWFIKY-QRVIBDJDSA-N
MW504.66 g/mol
LogP6.52
Rot. Bonds4

About 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 163676405) has the molecular formula C26H20N2O3S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID163676405
Molecular FormulaC26H20N2O3S3
Molecular Weight504.66 g/mol
Exact Mass504.06
IUPAC Name2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc2c(cc1C)N(c1ccccc1)c1ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc1S2
InChIInChI=1S/C26H20N2O3S3/c1-15-10-20-21(11-16(15)2)33-22-12-17(8-9-19(22)28(20)18-6-4-3-5-7-18)13-23-25(31)27(14-24(29)30)26(32)34-23/h3-13H,14H2,1-2H3,(H,29,30)/b23-13-
InChIKeyJHBTZDJVVWFIKY-QRVIBDJDSA-N
XLogP6.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57409184
2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76652371
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59685458
2-[(5E)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126338285
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
2-[(5E)-5-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18773913
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 163676405) is 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1cc2c(cc1C)N(c1ccccc1)c1ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc1S2.
What is the InChIKey of 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JHBTZDJVVWFIKY-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H20N2O3S3/c1-15-10-20-21(11-16(15)2)33-22-12-17(8-9-19(22)28(20)18-6-4-3-5-7-18)13-23-25(31)27(14-24(29)30)26(32)34-23/h3-13H,14H2,1-2H3,(H,29,30)/b23-13-.
What are the key properties of 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 504.66 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 163676405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).