(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane

C18H18ClN5O3S2 — CID 158750820

IUPAC(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane
SMILESC[C@]1(CN2Cc3nc(-c4ccc(Cl)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1.S
InChIInChI=1S/C18H16ClN5O3S.H2S/c1-18(10-23-8-15(24(25)26)21-17(23)27-18)9-22-6-13-14(7-22)28-16(20-13)11-2-4-12(19)5-3-11;/h2-5,8H,6-7,9-10H2,1H3;1H2/t18-;/m0./s1
InChIKeyINLMZMQANCTPIJ-FERBBOLQSA-N
MW451.96 g/mol
LogP3.85
Rot. Bonds4

About (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane

(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane (PubChem CID 158750820) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane
PubChem CID158750820
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane
SMILESC[C@]1(CN2Cc3nc(-c4ccc(Cl)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1.S
InChIInChI=1S/C18H16ClN5O3S.H2S/c1-18(10-23-8-15(24(25)26)21-17(23)27-18)9-22-6-13-14(7-22)28-16(20-13)11-2-4-12(19)5-3-11;/h2-5,8H,6-7,9-10H2,1H3;1H2/t18-;/m0./s1
InChIKeyINLMZMQANCTPIJ-FERBBOLQSA-N
XLogP3.85
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane (CID 158750820) is (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane is C[C@]1(CN2Cc3nc(-c4ccc(Cl)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1.S.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
The InChIKey is INLMZMQANCTPIJ-FERBBOLQSA-N. The full InChI is InChI=1S/C18H16ClN5O3S.H2S/c1-18(10-23-8-15(24(25)26)21-17(23)27-18)9-22-6-13-14(7-22)28-16(20-13)11-2-4-12(19)5-3-11;/h2-5,8H,6-7,9-10H2,1H3;1H2/t18-;/m0./s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane?
(2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane has a molecular weight of 451.96 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole;sulfane is sourced from PubChem (CID 158750820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).