ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

C13H15ClN2O2S — CID 64580685

IUPACethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2S/c1-2-18-11(17)7-4-8-16-12-9(14)5-3-6-10(12)15-13(16)19/h3,5-6H,2,4,7-8H2,1H3,(H,15,19)
InChIKeyYPSCSMVXTIVDDP-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate

ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (PubChem CID 64580685) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
PubChem CID64580685
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Nameethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2S/c1-2-18-11(17)7-4-8-16-12-9(14)5-3-6-10(12)15-13(16)19/h3,5-6H,2,4,7-8H2,1H3,(H,15,19)
InChIKeyYPSCSMVXTIVDDP-UHFFFAOYSA-N
XLogP3.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate (CID 64580685) is ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is CCOC(=O)CCCn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
The InChIKey is YPSCSMVXTIVDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-2-18-11(17)7-4-8-16-12-9(14)5-3-6-10(12)15-13(16)19/h3,5-6H,2,4,7-8H2,1H3,(H,15,19).
What are the key properties of ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate?
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate has a molecular weight of 298.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate is sourced from PubChem (CID 64580685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).