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

C15H18N2O4S — CID 108739191

IUPACethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)OCC(C)C)sc2c1
InChIInChI=1S/C15H18N2O4S/c1-4-20-13(18)10-5-6-11-12(7-10)22-14(16-11)17-15(19)21-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17,19)
InChIKeyCDBSNHZMEJDPDS-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.68
Rot. Bonds5

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

ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 108739191) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID108739191
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)OCC(C)C)sc2c1
InChIInChI=1S/C15H18N2O4S/c1-4-20-13(18)10-5-6-11-12(7-10)22-14(16-11)17-15(19)21-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17,19)
InChIKeyCDBSNHZMEJDPDS-UHFFFAOYSA-N
XLogP3.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
ethyl 2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41362512
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 24772079
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
2-methylpropyl 2-(cyclohexylamino)-1,3-benzothiazole-6-carboxylate
CID 82549738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate (CID 108739191) is ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)OCC(C)C)sc2c1.
What is the InChIKey of ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is CDBSNHZMEJDPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-4-20-13(18)10-5-6-11-12(7-10)22-14(16-11)17-15(19)21-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17,19).
What are the key properties of ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108739191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).