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

C19H14N2O3S3 — CID 71769156

IUPAC2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1c2ccccc2Sc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C19H14N2O3S3/c1-20-12-4-2-3-5-14(12)26-15-8-11(6-7-13(15)20)9-16-18(24)21(10-17(22)23)19(25)27-16/h2-9H,10H2,1H3,(H,22,23)/b16-9-
InChIKeyAQYOUKYLRXVKPP-SXGWCWSVSA-N
MW414.53 g/mol
LogP4.20
Rot. Bonds3

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

2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 71769156) has the molecular formula C19H14N2O3S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID71769156
Molecular FormulaC19H14N2O3S3
Molecular Weight414.53 g/mol
Exact Mass414.02
IUPAC Name2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCN1c2ccccc2Sc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21
InChIInChI=1S/C19H14N2O3S3/c1-20-12-4-2-3-5-14(12)26-15-8-11(6-7-13(15)20)9-16-18(24)21(10-17(22)23)19(25)27-16/h2-9H,10H2,1H3,(H,22,23)/b16-9-
InChIKeyAQYOUKYLRXVKPP-SXGWCWSVSA-N
XLogP4.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.20
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-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163676405
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-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
5-benzylidene-3-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4306293
2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 76652371
5-[(4-methylphenyl)methylidene]-3-(4-oxo-4-phenothiazin-10-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5221372
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306761
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 71769156) is 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1c2ccccc2Sc2cc(/C=C3\SC(=S)N(CC(=O)O)C3=O)ccc21.
What is the InChIKey of 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AQYOUKYLRXVKPP-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14N2O3S3/c1-20-12-4-2-3-5-14(12)26-15-8-11(6-7-13(15)20)9-16-18(24)21(10-17(22)23)19(25)27-16/h2-9H,10H2,1H3,(H,22,23)/b16-9-.
What are the key properties of 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 414.53 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 71769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).