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

C15H18N2O4S — CID 108739192

IUPACethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C15H18N2O4S/c1-3-5-8-21-15(19)17-14-16-11-7-6-10(9-12(11)22-14)13(18)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19)
InChIKeyCMXRALCGIZRBNI-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.82
Rot. Bonds6

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

ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 108739192) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID108739192
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCCCOC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIInChI=1S/C15H18N2O4S/c1-3-5-8-21-15(19)17-14-16-11-7-6-10(9-12(11)22-14)13(18)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19)
InChIKeyCMXRALCGIZRBNI-UHFFFAOYSA-N
XLogP3.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.82
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-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
butyl 2-(ethylamino)-1,3-benzothiazole-6-carboxylate
CID 82549191
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
butyl 2-(thiophene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 17127785
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 108739192) is ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is CCCCOC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1.
What is the InChIKey of ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is CMXRALCGIZRBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-5-8-21-15(19)17-14-16-11-7-6-10(9-12(11)22-14)13(18)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19).
What are the key properties of ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).