2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid

C13H14ClN3O3S — CID 43659809

IUPAC2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCCNC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClN3O3S/c1-2-15-11(18)6-17-10-4-3-8(14)5-9(10)16-13(17)21-7-12(19)20/h3-5H,2,6-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyUOVNDFQHZAOCNM-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.00
Rot. Bonds6

About 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43659809) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43659809
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCCNC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClN3O3S/c1-2-15-11(18)6-17-10-4-3-8(14)5-9(10)16-13(17)21-7-12(19)20/h3-5H,2,6-7H2,1H3,(H,15,18)(H,19,20)
InChIKeyUOVNDFQHZAOCNM-UHFFFAOYSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2488330
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7829532
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(2-amino-5-chlorobenzimidazol-1-yl)-N-propylacetamide
CID 43659596

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid (CID 43659809) is 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid is CCNC(=O)Cn1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UOVNDFQHZAOCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-2-15-11(18)6-17-10-4-3-8(14)5-9(10)16-13(17)21-7-12(19)20/h3-5H,2,6-7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43659809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).