(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate

C15H16ClN2O3S- — CID 7622210

IUPAC(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C15H17ClN2O3S/c1-2-13(14(20)21)22-15-17-12(9-19)8-18(15)7-10-3-5-11(16)6-4-10/h3-6,8,13,19H,2,7,9H2,1H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyXOECFCGTQCVPRR-ZDUSSCGKSA-M
MW339.82 g/mol
LogP1.70
Rot. Bonds7

About (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate

(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate (PubChem CID 7622210) has the molecular formula C15H16ClN2O3S- and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate
PubChem CID7622210
Molecular FormulaC15H16ClN2O3S-
Molecular Weight339.82 g/mol
Exact Mass339.06
IUPAC Name(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1nc(CO)cn1Cc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C15H17ClN2O3S/c1-2-13(14(20)21)22-15-17-12(9-19)8-18(15)7-10-3-5-11(16)6-4-10/h3-6,8,13,19H,2,7,9H2,1H3,(H,20,21)/p-1/t13-/m0/s1
InChIKeyXOECFCGTQCVPRR-ZDUSSCGKSA-M
XLogP1.70
TPSA78.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7621451
(2S)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylbutanoate
CID 7622063
[1-benzyl-2-[(1S)-1-phenylethyl]sulfanylimidazol-4-yl]methanol
CID 7621670
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 43996499
2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 7621995
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 43996498
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996496
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 7621384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate?
The IUPAC name of (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate (CID 7622210) is (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate.
What is the SMILES notation for (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate?
The canonical SMILES for (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate is CC[C@H](Sc1nc(CO)cn1Cc1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate?
The InChIKey is XOECFCGTQCVPRR-ZDUSSCGKSA-M. The full InChI is InChI=1S/C15H17ClN2O3S/c1-2-13(14(20)21)22-15-17-12(9-19)8-18(15)7-10-3-5-11(16)6-4-10/h3-6,8,13,19H,2,7,9H2,1H3,(H,20,21)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate?
(2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate has a molecular weight of 339.82 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylbutanoate is sourced from PubChem (CID 7622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).