1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione

C21H22ClN3O4S — CID 10647124

IUPAC1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione
SMILESCc1c(-c2ccccc2)n(Nc2cccc(Cl)c2)c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O4S/c1-12-17(13-6-3-2-4-7-13)25(23-15-9-5-8-14(22)10-15)21(30)24(12)20-19(28)18(27)16(11-26)29-20/h2-10,16,18-20,23,26-28H,11H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyDEPWAZKPUDYLNJ-VBSBHUPXSA-N
MW447.94 g/mol
LogP3.13
Rot. Bonds5

About 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione

1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione (PubChem CID 10647124) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione.

Molecular Properties

Compound Name1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione
PubChem CID10647124
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione
SMILESCc1c(-c2ccccc2)n(Nc2cccc(Cl)c2)c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O4S/c1-12-17(13-6-3-2-4-7-13)25(23-15-9-5-8-14(22)10-15)21(30)24(12)20-19(28)18(27)16(11-26)29-20/h2-10,16,18-20,23,26-28H,11H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyDEPWAZKPUDYLNJ-VBSBHUPXSA-N
XLogP3.13
TPSA91.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-[(3-chloroanilino)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10683684
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole-3-thione
CID 100942361
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylanilino)-8-(3-methylphenyl)purin-9-yl]oxolane-3,4-diol
CID 175676804
(3R,4S,5R)-2-(2-amino-8-phenyl-6-prop-2-enylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70038007
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 4021269
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolane-3,4-diol
CID 68844042
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenylthieno[3,2-d]pyrimidine-2,4-dione
CID 10339482
(2R,3R,4S,5S,6R)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72722554
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 10924191
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione?
The IUPAC name of 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione (CID 10647124) is 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione.
What is the SMILES notation for 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione?
The canonical SMILES for 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione is Cc1c(-c2ccccc2)n(Nc2cccc(Cl)c2)c(=S)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione?
The InChIKey is DEPWAZKPUDYLNJ-VBSBHUPXSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-12-17(13-6-3-2-4-7-13)25(23-15-9-5-8-14(22)10-15)21(30)24(12)20-19(28)18(27)16(11-26)29-20/h2-10,16,18-20,23,26-28H,11H2,1H3/t16-,18-,19-,20-/m1/s1.
What are the key properties of 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione?
1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione has a molecular weight of 447.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methyl-5-phenylimidazole-2-thione is sourced from PubChem (CID 10647124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).