methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate

C24H22N2O6S2 — CID 15545363

IUPACmethyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=Nc2c(OC)cc(C)cc2S/C1=C1/Sc2cc(C)cc(OC)c2N=C1C(=O)OC
InChIInChI=1S/C24H22N2O6S2/c1-11-7-13(29-3)17-15(9-11)33-21(19(25-17)23(27)31-5)22-20(24(28)32-6)26-18-14(30-4)8-12(2)10-16(18)34-22/h7-10H,1-6H3/b22-21+
InChIKeyBCRAGLVYVCVIGI-QURGRASLSA-N
MW498.58 g/mol
LogP4.93
Rot. Bonds4

About methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate

methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate (PubChem CID 15545363) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate
PubChem CID15545363
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Namemethyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=Nc2c(OC)cc(C)cc2S/C1=C1/Sc2cc(C)cc(OC)c2N=C1C(=O)OC
InChIInChI=1S/C24H22N2O6S2/c1-11-7-13(29-3)17-15(9-11)33-21(19(25-17)23(27)31-5)22-20(24(28)32-6)26-18-14(30-4)8-12(2)10-16(18)34-22/h7-10H,1-6H3/b22-21+
InChIKeyBCRAGLVYVCVIGI-QURGRASLSA-N
XLogP4.93
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate with MolForge

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Related Compounds

methyl 2-iodo-3-methoxy-5-methylbenzoate
CID 14138386
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
7-methoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 23532368
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
(2,5-dimethylphenyl)-(3-methoxy-4-pyridinyl)methanone
CID 105064875
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
dimethyl 6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 10494700
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
3-methoxy-5-methylphthalic acid
CID 12908895
methyl 2-chloro-4-methoxy-5-(5-methylpyrazol-1-yl)benzoate
CID 57423020
methyl 5-[(2-methoxy-4-methylphenyl)carbamoyl]thiophene-2-carboxylate
CID 87028686
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate?
The IUPAC name of methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate (CID 15545363) is methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate is COC(=O)C1=Nc2c(OC)cc(C)cc2S/C1=C1/Sc2cc(C)cc(OC)c2N=C1C(=O)OC.
What is the InChIKey of methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate?
The InChIKey is BCRAGLVYVCVIGI-QURGRASLSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-11-7-13(29-3)17-15(9-11)33-21(19(25-17)23(27)31-5)22-20(24(28)32-6)26-18-14(30-4)8-12(2)10-16(18)34-22/h7-10H,1-6H3/b22-21+.
What are the key properties of methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate?
methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-methoxy-2-(5-methoxy-3-methoxycarbonyl-7-methyl-1,4-benzothiazin-2-ylidene)-7-methyl-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 15545363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).