methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate

C18H19N3O3S2 — CID 121239732

IUPACmethyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(CCSC)n3cccc3)sc2c1
InChIInChI=1S/C18H19N3O3S2/c1-24-17(23)12-5-6-13-15(11-12)26-18(19-13)20-16(22)14(7-10-25-2)21-8-3-4-9-21/h3-6,8-9,11,14H,7,10H2,1-2H3,(H,19,20,22)
InChIKeyIUYJUGNRNLUADE-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.82
Rot. Bonds7

About methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 121239732) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID121239732
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Namemethyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(CCSC)n3cccc3)sc2c1
InChIInChI=1S/C18H19N3O3S2/c1-24-17(23)12-5-6-13-15(11-12)26-18(19-13)20-16(22)14(7-10-25-2)21-8-3-4-9-21/h3-6,8-9,11,14H,7,10H2,1-2H3,(H,19,20,22)
InChIKeyIUYJUGNRNLUADE-UHFFFAOYSA-N
XLogP3.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108761872
methyl 2-(imidazole-1-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 130411006
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
methyl 2-[(3-propan-2-yloxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128823
(2R)-2-amino-N-(1,3-benzothiazol-2-yl)-4-methylsulfanylbutanamide
CID 104906860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate (CID 121239732) is methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C(CCSC)n3cccc3)sc2c1.
What is the InChIKey of methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is IUYJUGNRNLUADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-24-17(23)12-5-6-13-15(11-12)26-18(19-13)20-16(22)14(7-10-25-2)21-8-3-4-9-21/h3-6,8-9,11,14H,7,10H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121239732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).