(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone

C27H22N6O2S — CID 139839497

IUPAC(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone
SMILESCO/N=C(\C(=O)n1cncn1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H22N6O2S/c1-35-32-24(25(34)33-19-28-18-29-33)23-17-36-26(30-23)31-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3,(H,30,31)/b32-24-
InChIKeySRZLHMUNCKHGMD-TZHWMEPESA-N
MW494.58 g/mol
LogP4.83
Rot. Bonds8

About (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone

(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone (PubChem CID 139839497) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone
PubChem CID139839497
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone
SMILESCO/N=C(\C(=O)n1cncn1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H22N6O2S/c1-35-32-24(25(34)33-19-28-18-29-33)23-17-36-26(30-23)31-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3,(H,30,31)/b32-24-
InChIKeySRZLHMUNCKHGMD-TZHWMEPESA-N
XLogP4.83
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

azane;2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 173355793
(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 7156990
[2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl] 2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 54189993
methyl (2Z)-2-(trideuteriomethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 71752859
tert-butyl N-[4-[(Z)-C-(1,2,4-triazole-1-carbonyl)-N-trityloxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 139839510
benzotriazol-1-yl (2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 88675991
(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 14850487
2-hydroxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 73078134
(2E)-2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 173435729
(2E)-2-propoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 22816925
2-ethoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
CID 54390459
sodium;hydride;(2E)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetic acid
CID 173374496

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone (CID 139839497) is (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone is CO/N=C(\C(=O)n1cncn1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone?
The InChIKey is SRZLHMUNCKHGMD-TZHWMEPESA-N. The full InChI is InChI=1S/C27H22N6O2S/c1-35-32-24(25(34)33-19-28-18-29-33)23-17-36-26(30-23)31-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-19H,1H3,(H,30,31)/b32-24-.
What are the key properties of (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone?
(2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone has a molecular weight of 494.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-methoxyimino-1-(1,2,4-triazol-1-yl)-2-[2-(tritylamino)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 139839497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).