methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate

C19H18N2O3S2 — CID 41085873

IUPACmethyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CCCSc3ccccc3)sc2c1
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)13-9-10-15-16(12-13)26-19(20-15)21-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21,22)
InChIKeyRVLBSIHQYGNQQS-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.59
Rot. Bonds7

About methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 41085873) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID41085873
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Namemethyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)CCCSc3ccccc3)sc2c1
InChIInChI=1S/C19H18N2O3S2/c1-24-18(23)13-9-10-15-16(12-13)26-19(20-15)21-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21,22)
InChIKeyRVLBSIHQYGNQQS-UHFFFAOYSA-N
XLogP4.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.59
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-(3-phenylsulfanylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 5082324
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-1,3-benzothiazole-6-carboxylate
CID 41271750
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
CID 41085947
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 4-methyl-3-(4-phenylsulfanylbutanoylamino)benzoate
CID 18279293
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate (CID 41085873) is methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)CCCSc3ccccc3)sc2c1.
What is the InChIKey of methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is RVLBSIHQYGNQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-24-18(23)13-9-10-15-16(12-13)26-19(20-15)21-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41085873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).