4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

C20H18N2O3S2 — CID 76552657

IUPAC4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(CC1CC3C=CC1C3)C(=O)CO2
InChIInChI=1S/C20H18N2O3S2/c23-18-10-25-16-4-2-12(8-17-19(24)21-20(26)27-17)7-15(16)22(18)9-14-6-11-1-3-13(14)5-11/h1-4,7-8,11,13-14H,5-6,9-10H2,(H,21,24,26)
InChIKeyZBCJHUCAEFNKAR-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.11
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 76552657) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID76552657
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(CC1CC3C=CC1C3)C(=O)CO2
InChIInChI=1S/C20H18N2O3S2/c23-18-10-25-16-4-2-12(8-17-19(24)21-20(26)27-17)7-15(16)22(18)9-14-6-11-1-3-13(14)5-11/h1-4,7-8,11,13-14H,5-6,9-10H2,(H,21,24,26)
InChIKeyZBCJHUCAEFNKAR-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 76552657) is 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is O=C1NC(=S)SC1=Cc1ccc2c(c1)N(CC1CC3C=CC1C3)C(=O)CO2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is ZBCJHUCAEFNKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-18-10-25-16-4-2-12(8-17-19(24)21-20(26)27-17)7-15(16)22(18)9-14-6-11-1-3-13(14)5-11/h1-4,7-8,11,13-14H,5-6,9-10H2,(H,21,24,26).
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 398.51 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 76552657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).