[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate

C36H34N2O5S — CID 58527817

IUPAC[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate
SMILESCCN1c2ccc(C(=O)/C(CCSc3c(C)cccc3C)=N/OC(C)=O)cc2Oc2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C36H34N2O5S/c1-6-38-30-16-14-26(34(40)28-13-8-7-10-22(28)2)20-32(30)42-33-21-27(15-17-31(33)38)35(41)29(37-43-25(5)39)18-19-44-36-23(3)11-9-12-24(36)4/h7-17,20-21H,6,18-19H2,1-5H3/b37-29+
InChIKeyKCRVOQQMDREQMH-SMTCOIIISA-N
MW606.74 g/mol
LogP8.39
Rot. Bonds10

About [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate

[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 58527817) has the molecular formula C36H34N2O5S and a molecular weight of 606.74 g/mol. Its IUPAC name is [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate
PubChem CID58527817
Molecular FormulaC36H34N2O5S
Molecular Weight606.74 g/mol
Exact Mass606.22
IUPAC Name[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate
SMILESCCN1c2ccc(C(=O)/C(CCSc3c(C)cccc3C)=N/OC(C)=O)cc2Oc2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C36H34N2O5S/c1-6-38-30-16-14-26(34(40)28-13-8-7-10-22(28)2)20-32(30)42-33-21-27(15-17-31(33)38)35(41)29(37-43-25(5)39)18-19-44-36-23(3)11-9-12-24(36)4/h7-17,20-21H,6,18-19H2,1-5H3/b37-29+
InChIKeyKCRVOQQMDREQMH-SMTCOIIISA-N
XLogP8.39
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 58527817) is [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CCN1c2ccc(C(=O)/C(CCSc3c(C)cccc3C)=N/OC(C)=O)cc2Oc2cc(C(=O)c3ccccc3C)ccc21.
What is the InChIKey of [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The InChIKey is KCRVOQQMDREQMH-SMTCOIIISA-N. The full InChI is InChI=1S/C36H34N2O5S/c1-6-38-30-16-14-26(34(40)28-13-8-7-10-22(28)2)20-32(30)42-33-21-27(15-17-31(33)38)35(41)29(37-43-25(5)39)18-19-44-36-23(3)11-9-12-24(36)4/h7-17,20-21H,6,18-19H2,1-5H3/b37-29+.
What are the key properties of [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
[(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 606.74 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(2,6-dimethylphenyl)sulfanyl-1-[10-ethyl-7-(2-methylbenzoyl)phenoxazin-3-yl]-1-oxobutan-2-ylidene]amino] acetate is sourced from PubChem (CID 58527817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).