[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H19N3O4S2 — CID 16505995

IUPAC[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-2-13-3-5-14(6-4-13)17-11-31-22(24-17)25-19(26)10-29-21(28)15-7-8-18-16(9-15)23-20(27)12-30-18/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPBRRTXFUMDVXCA-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.21
Rot. Bonds6

About [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16505995) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16505995
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1
InChIInChI=1S/C22H19N3O4S2/c1-2-13-3-5-14(6-4-13)17-11-31-22(24-17)25-19(26)10-29-21(28)15-7-8-18-16(9-15)23-20(27)12-30-18/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPBRRTXFUMDVXCA-UHFFFAOYSA-N
XLogP4.21
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46645877
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239019
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46606770
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
[2-(3-methylbutylamino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292036
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506093
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011505
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7520482
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488704

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16505995) is [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1.
What is the InChIKey of [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is PBRRTXFUMDVXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-2-13-3-5-14(6-4-13)17-11-31-22(24-17)25-19(26)10-29-21(28)15-7-8-18-16(9-15)23-20(27)12-30-18/h3-9,11H,2,10,12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16505995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).