ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate

C13H14Cl2N2O2S — CID 21019417

IUPACethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=S)n(C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H14Cl2N2O2S/c1-3-19-12(18)4-5-17-11-7-9(15)8(14)6-10(11)16(2)13(17)20/h6-7H,3-5H2,1-2H3
InChIKeyPHDGULVCSURSGW-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.97
Rot. Bonds4

About ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate

ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate (PubChem CID 21019417) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate
PubChem CID21019417
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Nameethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=S)n(C)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H14Cl2N2O2S/c1-3-19-12(18)4-5-17-11-7-9(15)8(14)6-10(11)16(2)13(17)20/h6-7H,3-5H2,1-2H3
InChIKeyPHDGULVCSURSGW-UHFFFAOYSA-N
XLogP3.97
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66078519
ethyl 3-(2-amino-6-fluoro-5-iodobenzimidazol-1-yl)propanoate
CID 66099433
ethyl 3-(5-fluoro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 68557564
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
ethyl 3-(3-aminocarbazol-9-yl)propanoate
CID 12051457
ethyl 3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
CID 71606958
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349
ethyl 3-[5-chloro-7-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 10927669
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate (CID 21019417) is ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(=S)n(C)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate?
The InChIKey is PHDGULVCSURSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c1-3-19-12(18)4-5-17-11-7-9(15)8(14)6-10(11)16(2)13(17)20/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate?
ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate has a molecular weight of 333.24 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6-dichloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoate is sourced from PubChem (CID 21019417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).