[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C19H22N2O4S — CID 16505941

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)NCCC1=CCCCC1
InChIInChI=1S/C19H22N2O4S/c22-17(20-9-8-13-4-2-1-3-5-13)11-25-19(24)14-6-7-16-15(10-14)21-18(23)12-26-16/h4,6-7,10H,1-3,5,8-9,11-12H2,(H,20,22)(H,21,23)
InChIKeyYCDJWCPBRFLCHP-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.89
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16505941) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16505941
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)NCCC1=CCCCC1
InChIInChI=1S/C19H22N2O4S/c22-17(20-9-8-13-4-2-1-3-5-13)11-25-19(24)14-6-7-16-15(10-14)21-18(23)12-26-16/h4,6-7,10H,1-3,5,8-9,11-12H2,(H,20,22)(H,21,23)
InChIKeyYCDJWCPBRFLCHP-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16592378
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543096
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
[2-(3-acetylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506067
cyclohexylmethyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239139
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727239
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16505941) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is YCDJWCPBRFLCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-17(20-9-8-13-4-2-1-3-5-13)11-25-19(24)14-6-7-16-15(10-14)21-18(23)12-26-16/h4,6-7,10H,1-3,5,8-9,11-12H2,(H,20,22)(H,21,23).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16505941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).