4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

C20H15ClN2O3S2 — CID 18452198

IUPAC4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2
InChIInChI=1S/C20H15ClN2O3S2/c21-14-4-1-12(2-5-14)7-8-23-15-9-13(3-6-16(15)26-11-18(23)24)10-17-19(25)22-20(27)28-17/h1-6,9-10H,7-8,11H2,(H,22,25,27)/b17-10-
InChIKeyKIJKAPANAPPVBR-YVLHZVERSA-N
MW430.94 g/mol
LogP3.80
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 18452198) has the molecular formula C20H15ClN2O3S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID18452198
Molecular FormulaC20H15ClN2O3S2
Molecular Weight430.94 g/mol
Exact Mass430.02
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2
InChIInChI=1S/C20H15ClN2O3S2/c21-14-4-1-12(2-5-14)7-8-23-15-9-13(3-6-16(15)26-11-18(23)24)10-17-19(25)22-20(27)28-17/h1-6,9-10H,7-8,11H2,(H,22,25,27)/b17-10-
InChIKeyKIJKAPANAPPVBR-YVLHZVERSA-N
XLogP3.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 18452198) is 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Cl)cc1)C(=O)CO2.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is KIJKAPANAPPVBR-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15ClN2O3S2/c21-14-4-1-12(2-5-14)7-8-23-15-9-13(3-6-16(15)26-11-18(23)24)10-17-19(25)22-20(27)28-17/h1-6,9-10H,7-8,11H2,(H,22,25,27)/b17-10-.
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 430.94 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).