N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C19H13N3O4S3 — CID 39836218

IUPACN-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIInChI=1S/C19H13N3O4S3/c23-12-7-5-11(6-8-12)9-15-17(25)22(19(27)29-15)20-16(24)10-21-13-3-1-2-4-14(13)28-18(21)26/h1-9,23H,10H2,(H,20,24)/b15-9-
InChIKeyAGOIAADMKGLTQQ-DHDCSXOGSA-N
MW443.53 g/mol
LogP2.70
Rot. Bonds4

About N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 39836218) has the molecular formula C19H13N3O4S3 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID39836218
Molecular FormulaC19H13N3O4S3
Molecular Weight443.53 g/mol
Exact Mass443.01
IUPAC NameN-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESO=C(Cn1c(=O)sc2ccccc21)NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIInChI=1S/C19H13N3O4S3/c23-12-7-5-11(6-8-12)9-15-17(25)22(19(27)29-15)20-16(24)10-21-13-3-1-2-4-14(13)28-18(21)26/h1-9,23H,10H2,(H,20,24)/b15-9-
InChIKeyAGOIAADMKGLTQQ-DHDCSXOGSA-N
XLogP2.70
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 43842507
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 15209900
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6207675
(5Z)-3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261034
3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366182
4-[(Z)-[3-[(4-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6206379
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxybenzamide
CID 1226071
N-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712891
2-(2-oxo-1,3-benzothiazol-3-yl)-N-piperidin-1-ylacetamide
CID 14221224
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanamide
CID 122712884
methyl 4-[[3-[(3-hydroxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2770124

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 39836218) is N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is O=C(Cn1c(=O)sc2ccccc21)NN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S.
What is the InChIKey of N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is AGOIAADMKGLTQQ-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13N3O4S3/c23-12-7-5-11(6-8-12)9-15-17(25)22(19(27)29-15)20-16(24)10-21-13-3-1-2-4-14(13)28-18(21)26/h1-9,23H,10H2,(H,20,24)/b15-9-.
What are the key properties of N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 39836218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).