[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea

C12H10N4O3S2 — CID 135601476

IUPAC[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C12H10N4O3S2/c13-11(20)15-16-12-14-10(17)9(21-12)4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,15,20)(H,14,16,17)
InChIKeyJDTOAGDXWYIGER-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.72
Rot. Bonds2

About [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea

[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea (PubChem CID 135601476) has the molecular formula C12H10N4O3S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
PubChem CID135601476
Molecular FormulaC12H10N4O3S2
Molecular Weight322.37 g/mol
Exact Mass322.02
IUPAC Name[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C12H10N4O3S2/c13-11(20)15-16-12-14-10(17)9(21-12)4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,15,20)(H,14,16,17)
InChIKeyJDTOAGDXWYIGER-UHFFFAOYSA-N
XLogP0.72
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906
(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
[(Z)-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
CID 137265880
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(NE)-N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135656197
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-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137162315
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
N-[(E)-[(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135873603

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea?
The IUPAC name of [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea (CID 135601476) is [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea is NC(=S)N/N=C1\NC(=O)C(=Cc2ccc3c(c2)OCO3)S1.
What is the InChIKey of [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea?
The InChIKey is JDTOAGDXWYIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S2/c13-11(20)15-16-12-14-10(17)9(21-12)4-6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H3,13,15,20)(H,14,16,17).
What are the key properties of [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea?
[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea has a molecular weight of 322.37 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea is sourced from PubChem (CID 135601476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).