ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C21H19N3O4S — CID 108808945

IUPACethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-2-28-20(27)14-7-9-16-17(11-14)29-21(23-16)24-19(26)13-6-8-15-12(10-13)4-3-5-18(25)22-15/h6-11H,2-5H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyFZDOTZOONVYULC-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.00
Rot. Bonds4

About ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108808945) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108808945
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2c1
InChIInChI=1S/C21H19N3O4S/c1-2-28-20(27)14-7-9-16-17(11-14)29-21(23-16)24-19(26)13-6-8-15-12(10-13)4-3-5-18(25)22-15/h6-11H,2-5H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyFZDOTZOONVYULC-UHFFFAOYSA-N
XLogP4.00
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797692
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
4-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 108784552
ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739212
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 35996022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 108808945) is ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)CCCC(=O)N4)sc2c1.
What is the InChIKey of ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is FZDOTZOONVYULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-28-20(27)14-7-9-16-17(11-14)29-21(23-16)24-19(26)13-6-8-15-12(10-13)4-3-5-18(25)22-15/h6-11H,2-5H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108808945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).