methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate

C18H14N4O3S2 — CID 11964478

IUPACmethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(NC(=O)CSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C18H14N4O3S2/c1-25-16(24)10-6-7-14-13(8-10)21-18(27-14)22-15(23)9-26-17-19-11-4-2-3-5-12(11)20-17/h2-8H,9H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyUOKAMZPIGSEPHE-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate

methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate (PubChem CID 11964478) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
PubChem CID11964478
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Namemethyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2sc(NC(=O)CSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C18H14N4O3S2/c1-25-16(24)10-6-7-14-13(8-10)21-18(27-14)22-15(23)9-26-17-19-11-4-2-3-5-12(11)20-17/h2-8H,9H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyUOKAMZPIGSEPHE-UHFFFAOYSA-N
XLogP3.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1414676
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 742081
methyl 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 11837298
N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1378932
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 135439035
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853367
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate (CID 11964478) is methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2sc(NC(=O)CSc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate?
The InChIKey is UOKAMZPIGSEPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-25-16(24)10-6-7-14-13(8-10)21-18(27-14)22-15(23)9-26-17-19-11-4-2-3-5-12(11)20-17/h2-8H,9H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate?
methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 11964478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).