dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol

C22H20MnN2O4S2 — CID 167702682

IUPACdioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol
SMILESCc1ccccc1-c1ncc(C=O)s1.Cc1ccccc1-c1ncc(CO)s1.O=[Mn]=O
InChIInChI=1S/C11H11NOS.C11H9NOS.Mn.2O/c2*1-8-4-2-3-5-10(8)11-12-6-9(7-13)14-11;;;/h2-6,13H,7H2,1H3;2-7H,1H3;;;
InChIKeyYSZVZCSLRWRRJB-UHFFFAOYSA-N
MW495.48 g/mol
LogP5.30
Rot. Bonds4

About dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol

dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol (PubChem CID 167702682) has the molecular formula C22H20MnN2O4S2 and a molecular weight of 495.48 g/mol. Its IUPAC name is dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Namedioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol
PubChem CID167702682
Molecular FormulaC22H20MnN2O4S2
Molecular Weight495.48 g/mol
Exact Mass495.02
IUPAC Namedioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol
SMILESCc1ccccc1-c1ncc(C=O)s1.Cc1ccccc1-c1ncc(CO)s1.O=[Mn]=O
InChIInChI=1S/C11H11NOS.C11H9NOS.Mn.2O/c2*1-8-4-2-3-5-10(8)11-12-6-9(7-13)14-11;;;/h2-6,13H,7H2,1H3;2-7H,1H3;;;
InChIKeyYSZVZCSLRWRRJB-UHFFFAOYSA-N
XLogP5.30
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dioxomanganese;2-phenyl-1,3-thiazole-5-carbaldehyde;(2-phenyl-1,3-thiazol-5-yl)methanol
CID 167660298
1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 115091825
(1R,5S)-9-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 162631960
2-(2-propan-2-yloxyphenyl)-1,3-thiazole-5-carbaldehyde
CID 178133884
[2-(2-cyclopropylphenyl)-1,3-thiazol-5-yl]methanol
CID 79982813
1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 50977090
(2R)-N-methyl-2-[methyl-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]amino]propanamide
CID 95208947
2-(2-oxo-1H-pyridin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 58504294
ethyl 2-(2-methylphenyl)-1,3-thiazole-5-carboxylate
CID 91757223
2-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 72921449
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091833
2-(2-bromo-3-fluorophenyl)-1,3-thiazole-5-carbaldehyde
CID 131162374

Frequently Asked Questions

What is the IUPAC name of dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol?
The IUPAC name of dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol (CID 167702682) is dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol?
The canonical SMILES for dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol is Cc1ccccc1-c1ncc(C=O)s1.Cc1ccccc1-c1ncc(CO)s1.O=[Mn]=O.
What is the InChIKey of dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol?
The InChIKey is YSZVZCSLRWRRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS.C11H9NOS.Mn.2O/c2*1-8-4-2-3-5-10(8)11-12-6-9(7-13)14-11;;;/h2-6,13H,7H2,1H3;2-7H,1H3;;;.
What are the key properties of dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol?
dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol has a molecular weight of 495.48 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomanganese;2-(2-methylphenyl)-1,3-thiazole-5-carbaldehyde;[2-(2-methylphenyl)-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 167702682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).