[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C19H19NO4S2 — CID 16525107

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H19NO4S2/c1-23-16-11-13(25-2)7-8-14(16)19(22)24-12-18(21)20-9-10-26-17-6-4-3-5-15(17)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNASKUZNNUNCZEP-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.71
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 16525107) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID16525107
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H19NO4S2/c1-23-16-11-13(25-2)7-8-14(16)19(22)24-12-18(21)20-9-10-26-17-6-4-3-5-15(17)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNASKUZNNUNCZEP-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338035
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 31150408
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42980437
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
3-amino-1-(7-methylsulfanyl-2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 84640962
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519684
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200718
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56560986
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 16525107) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N1CCSc2ccccc21.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is NASKUZNNUNCZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2/c1-23-16-11-13(25-2)7-8-14(16)19(22)24-12-18(21)20-9-10-26-17-6-4-3-5-15(17)20/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 389.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 16525107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).