ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate

C15H18ClNO3S — CID 42625436

IUPACethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=S
InChIInChI=1S/C15H18ClNO3S/c1-6-19-14(18)15(5)13(21)17-11-9(4)10(16)7(2)8(3)12(11)20-15/h6H2,1-5H3,(H,17,21)
InChIKeyPCJXEXBNVHSRLZ-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.72
Rot. Bonds2

About ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate

ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 42625436) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate
PubChem CID42625436
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Nameethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=S
InChIInChI=1S/C15H18ClNO3S/c1-6-19-14(18)15(5)13(21)17-11-9(4)10(16)7(2)8(3)12(11)20-15/h6H2,1-5H3,(H,17,21)
InChIKeyPCJXEXBNVHSRLZ-UHFFFAOYSA-N
XLogP3.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate (CID 42625436) is ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2c(C)c(C)c(Cl)c(C)c2NC1=S.
What is the InChIKey of ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is PCJXEXBNVHSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-6-19-14(18)15(5)13(21)17-11-9(4)10(16)7(2)8(3)12(11)20-15/h6H2,1-5H3,(H,17,21).
What are the key properties of ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate?
ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 327.83 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2,5,7,8-tetramethyl-3-sulfanylidene-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 42625436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).