3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide

C13H14ClN3O2S — CID 102669080

IUPAC3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide
SMILESCn1c(CO)cnc1SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-17-10(6-18)5-16-13(17)20-7-9-3-2-8(12(15)19)4-11(9)14/h2-5,18H,6-7H2,1H3,(H2,15,19)
InChIKeyBLNZCHLESPSUCK-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.96
Rot. Bonds5

About 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide

3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide (PubChem CID 102669080) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide
PubChem CID102669080
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide
SMILESCn1c(CO)cnc1SCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-17-10(6-18)5-16-13(17)20-7-9-3-2-8(12(15)19)4-11(9)14/h2-5,18H,6-7H2,1H3,(H2,15,19)
InChIKeyBLNZCHLESPSUCK-UHFFFAOYSA-N
XLogP1.96
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-chlorobenzamide
CID 102668272
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 106994866
[2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 111825320
1-(2,3-dihydro-1H-inden-5-yl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111536909
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 96568410
methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 66149831
3-chloro-4-[(1-propylpyrazol-4-yl)oxymethyl]benzamide
CID 102670696
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992
(4-carbamoyl-2-chlorophenyl)methyl carbamimidothioate
CID 102670703
[2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66149604
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-5-(chloromethyl)-1-methylimidazole
CID 103052229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide (CID 102669080) is 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide is Cn1c(CO)cnc1SCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide?
The InChIKey is BLNZCHLESPSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-17-10(6-18)5-16-13(17)20-7-9-3-2-8(12(15)19)4-11(9)14/h2-5,18H,6-7H2,1H3,(H2,15,19).
What are the key properties of 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide?
3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide has a molecular weight of 311.79 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 102669080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).