ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate

C20H27N3O5S2 — CID 108761872

IUPACethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CCSC)NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C20H27N3O5S2/c1-6-27-17(25)12-7-8-13-15(11-12)30-18(21-13)23-16(24)14(9-10-29-5)22-19(26)28-20(2,3)4/h7-8,11,14H,6,9-10H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyPZPHFULVQMLVMN-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.06
Rot. Bonds8

About ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 108761872) has the molecular formula C20H27N3O5S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID108761872
Molecular FormulaC20H27N3O5S2
Molecular Weight453.59 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)C(CCSC)NC(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C20H27N3O5S2/c1-6-27-17(25)12-7-8-13-15(11-12)30-18(21-13)23-16(24)14(9-10-29-5)22-19(26)28-20(2,3)4/h7-8,11,14H,6,9-10H2,1-5H3,(H,22,26)(H,21,23,24)
InChIKeyPZPHFULVQMLVMN-UHFFFAOYSA-N
XLogP4.06
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 121239732
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
ethyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-1,3-benzothiazole-6-carboxylate
CID 136685910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 108761872) is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)C(CCSC)NC(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is PZPHFULVQMLVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S2/c1-6-27-17(25)12-7-8-13-15(11-12)30-18(21-13)23-16(24)14(9-10-29-5)22-19(26)28-20(2,3)4/h7-8,11,14H,6,9-10H2,1-5H3,(H,22,26)(H,21,23,24).
What are the key properties of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 453.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 108761872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).