ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

C21H22N2O4S — CID 4106278

IUPACethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OCC)cc3s2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-5-12-27-16-9-6-14(7-10-16)19(24)23-21-22-17-11-8-15(13-18(17)28-21)20(25)26-4-2/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,24)
InChIKeyDWHQGUFIFOOPQR-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4106278) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4106278
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OCC)cc3s2)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-5-12-27-16-9-6-14(7-10-16)19(24)23-21-22-17-11-8-15(13-18(17)28-21)20(25)26-4-2/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,24)
InChIKeyDWHQGUFIFOOPQR-UHFFFAOYSA-N
XLogP4.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
butyl 2-[[4-[(2R)-butan-2-yl]oxybenzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 40865078
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 4106278) is ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is CCCCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OCC)cc3s2)cc1.
What is the InChIKey of ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is DWHQGUFIFOOPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-5-12-27-16-9-6-14(7-10-16)19(24)23-21-22-17-11-8-15(13-18(17)28-21)20(25)26-4-2/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4106278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).