(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one

C12H10N2O2S — CID 140682661

IUPAC(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1
InChIInChI=1S/C12H10N2O2S/c13-12-14-11(15)10(17-12)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H2,13,14,15)/b10-6-
InChIKeyGRHRWVRWLAIBGN-POHAHGRESA-N
MW246.29 g/mol
LogP1.76
Rot. Bonds1

About (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one

(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one (PubChem CID 140682661) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
PubChem CID140682661
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1
InChIInChI=1S/C12H10N2O2S/c13-12-14-11(15)10(17-12)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H2,13,14,15)/b10-6-
InChIKeyGRHRWVRWLAIBGN-POHAHGRESA-N
XLogP1.76
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one (CID 140682661) is (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1.
What is the InChIKey of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one?
The InChIKey is GRHRWVRWLAIBGN-POHAHGRESA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-12-14-11(15)10(17-12)6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5-6H,3-4H2,(H2,13,14,15)/b10-6-.
What are the key properties of (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one has a molecular weight of 246.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 140682661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).