3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

C14H18ClN3O2S — CID 80514948

IUPAC3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1c(CC2CS(=O)(=O)CCN2)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-13-4-3-10(15)7-12(13)17-14(18)8-11-9-21(19,20)6-5-16-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyXFTYZPGJWACWIG-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.64
Rot. Bonds3

About 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80514948) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80514948
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCn1c(CC2CS(=O)(=O)CCN2)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-13-4-3-10(15)7-12(13)17-14(18)8-11-9-21(19,20)6-5-16-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyXFTYZPGJWACWIG-UHFFFAOYSA-N
XLogP1.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 80514948) is 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is CCn1c(CC2CS(=O)(=O)CCN2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is XFTYZPGJWACWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-2-18-13-4-3-10(15)7-12(13)17-14(18)8-11-9-21(19,20)6-5-16-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3.
What are the key properties of 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 327.84 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80514948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).