(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N2O3S3 — CID 10002690

IUPAC(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)CSc1ccccc1)CCO2
InChIInChI=1S/C20H16N2O3S3/c23-18(12-27-14-4-2-1-3-5-14)22-8-9-25-16-7-6-13(10-15(16)22)11-17-19(24)21-20(26)28-17/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-
InChIKeyLYJCNRVAIPWBKM-BOPFTXTBSA-N
MW428.56 g/mol
LogP3.69
Rot. Bonds4

About (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 10002690) has the molecular formula C20H16N2O3S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID10002690
Molecular FormulaC20H16N2O3S3
Molecular Weight428.56 g/mol
Exact Mass428.03
IUPAC Name(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)CSc1ccccc1)CCO2
InChIInChI=1S/C20H16N2O3S3/c23-18(12-27-14-4-2-1-3-5-14)22-8-9-25-16-7-6-13(10-15(16)22)11-17-19(24)21-20(26)28-17/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-
InChIKeyLYJCNRVAIPWBKM-BOPFTXTBSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 10002690) is (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)CSc1ccccc1)CCO2.
What is the InChIKey of (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LYJCNRVAIPWBKM-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16N2O3S3/c23-18(12-27-14-4-2-1-3-5-14)22-8-9-25-16-7-6-13(10-15(16)22)11-17-19(24)21-20(26)28-17/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-.
What are the key properties of (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 428.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 10002690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).