ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate

C14H16N2O3S — CID 4183099

IUPACethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-3-5-12(17)16-14-15-10-7-6-9(8-11(10)20-14)13(18)19-4-2/h6-8H,3-5H2,1-2H3,(H,15,16,17)
InChIKeySYSPTJBHBGPKQL-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate

ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4183099) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4183099
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-3-5-12(17)16-14-15-10-7-6-9(8-11(10)20-14)13(18)19-4-2/h6-8H,3-5H2,1-2H3,(H,15,16,17)
InChIKeySYSPTJBHBGPKQL-UHFFFAOYSA-N
XLogP3.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
2-[(4-Aminobenzoyl)amino]-1,3-benzothiazole-6-carboxamide
CID 712274
N-(5-Amino-6-methyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
CID 741247
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
2-(((2-Amino-6-benzothiazolyl)carbonyl)amino)ethyl cyclohexanecarboxylate
CID 3160408
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate (CID 4183099) is ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate is CCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1.
What is the InChIKey of ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is SYSPTJBHBGPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-5-12(17)16-14-15-10-7-6-9(8-11(10)20-14)13(18)19-4-2/h6-8H,3-5H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4183099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).