[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate

C19H19N3O4S — CID 23744805

IUPAC[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
SMILESCCOc1ccc2nc(NC(=O)C(C)OC(=O)c3cccc(N)c3)sc2c1
InChIInChI=1S/C19H19N3O4S/c1-3-25-14-7-8-15-16(10-14)27-19(21-15)22-17(23)11(2)26-18(24)12-5-4-6-13(20)9-12/h4-11H,3,20H2,1-2H3,(H,21,22,23)
InChIKeyITSJZCPGXVPRMY-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.46
Rot. Bonds6

About [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate (PubChem CID 23744805) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
PubChem CID23744805
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate
SMILESCCOc1ccc2nc(NC(=O)C(C)OC(=O)c3cccc(N)c3)sc2c1
InChIInChI=1S/C19H19N3O4S/c1-3-25-14-7-8-15-16(10-14)27-19(21-15)22-17(23)11(2)26-18(24)12-5-4-6-13(20)9-12/h4-11H,3,20H2,1-2H3,(H,21,22,23)
InChIKeyITSJZCPGXVPRMY-UHFFFAOYSA-N
XLogP3.46
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23999781
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010
2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888029
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 23744803
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679
[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23916073

Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate (CID 23744805) is [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate is CCOc1ccc2nc(NC(=O)C(C)OC(=O)c3cccc(N)c3)sc2c1.
What is the InChIKey of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate?
The InChIKey is ITSJZCPGXVPRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-25-14-7-8-15-16(10-14)27-19(21-15)22-17(23)11(2)26-18(24)12-5-4-6-13(20)9-12/h4-11H,3,20H2,1-2H3,(H,21,22,23).
What are the key properties of [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate?
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate has a molecular weight of 385.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 23744805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).