(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide

C18H14N2O5S2 — CID 135656197

IUPAC(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESO=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5S2/c21-17-16(9-13-6-7-14-15(8-13)25-11-24-14)26-18(19-17)20-27(22,23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)/b16-9+
InChIKeyZVRKOQNRSHPHLI-CXUHLZMHSA-N
MW402.45 g/mol
LogP2.51
Rot. Bonds4

About (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide

(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (PubChem CID 135656197) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
PubChem CID135656197
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
SMILESO=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5S2/c21-17-16(9-13-6-7-14-15(8-13)25-11-24-14)26-18(19-17)20-27(22,23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)/b16-9+
InChIKeyZVRKOQNRSHPHLI-CXUHLZMHSA-N
XLogP2.51
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063127
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135603036
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
CID 135601476
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(diethylamino)phenyl]imino-1,3-thiazolidin-4-one
CID 135523441
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135466341
(5E)-2-benzylimino-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 137216334

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The IUPAC name of (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (CID 135656197) is (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.
What is the SMILES notation for (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The canonical SMILES for (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The InChIKey is ZVRKOQNRSHPHLI-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c21-17-16(9-13-6-7-14-15(8-13)25-11-24-14)26-18(19-17)20-27(22,23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)/b16-9+.
What are the key properties of (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide has a molecular weight of 402.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is sourced from PubChem (CID 135656197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).