[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C14H15N3O2S — CID 97033158

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H15N3O2S/c18-11-6-7-16(9-11)13(19)12-8-15-14(20)17(12)10-4-2-1-3-5-10/h1-5,8,11,18H,6-7,9H2,(H,15,20)/t11-/m0/s1
InChIKeyXAXDAPUOVJEOTR-NSHDSACASA-N
MW289.36 g/mol
LogP1.74
Rot. Bonds2

About [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 97033158) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID97033158
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H15N3O2S/c18-11-6-7-16(9-11)13(19)12-8-15-14(20)17(12)10-4-2-1-3-5-10/h1-5,8,11,18H,6-7,9H2,(H,15,20)/t11-/m0/s1
InChIKeyXAXDAPUOVJEOTR-NSHDSACASA-N
XLogP1.74
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
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CID 46652337
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 24544575
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31832296
3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 100748973
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 25346048
2,3-dihydroindol-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18165364
(3-hydroxypyrrolidin-1-yl)-(3-phenylimidazol-4-yl)methanone
CID 62916077
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 34234262
2-[2-(3-hydroxypyrrolidine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79331961

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 97033158) is [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is XAXDAPUOVJEOTR-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-11-6-7-16(9-11)13(19)12-8-15-14(20)17(12)10-4-2-1-3-5-10/h1-5,8,11,18H,6-7,9H2,(H,15,20)/t11-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 289.36 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 97033158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).