N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide

C20H26ClN5O3S2 — CID 25170229

IUPACN-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(C(C)(C)C)cn1CCN(C)S(C)(=O)=O
InChIInChI=1S/C20H26ClN5O3S2/c1-20(2,3)17-12-26(10-9-25(4)31(6,27)28)19(30-17)24-18(23-13-22)15-11-14(21)7-8-16(15)29-5/h7-8,11-12H,9-10H2,1-6H3/b23-18-,24-19-
InChIKeyUOYFRRJOGGNNHV-KVOJEJHXSA-N
MW484.05 g/mol
LogP3.23
Rot. Bonds6

About N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide

N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (PubChem CID 25170229) has the molecular formula C20H26ClN5O3S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
PubChem CID25170229
Molecular FormulaC20H26ClN5O3S2
Molecular Weight484.05 g/mol
Exact Mass483.12
IUPAC NameN-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(C(C)(C)C)cn1CCN(C)S(C)(=O)=O
InChIInChI=1S/C20H26ClN5O3S2/c1-20(2,3)17-12-26(10-9-25(4)31(6,27)28)19(30-17)24-18(23-13-22)15-11-14(21)7-8-16(15)29-5/h7-8,11-12H,9-10H2,1-6H3/b23-18-,24-19-
InChIKeyUOYFRRJOGGNNHV-KVOJEJHXSA-N
XLogP3.23
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.05
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170023
N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170800
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170803
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 141249249
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
CID 25169594
5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide
CID 87179476
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-ethoxybenzenecarbothioamide
CID 87179395
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide
CID 87179407
tert-butyl N-[(Z)-[[(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)amino]-(5-chloro-2-methoxyphenyl)methylidene]amino]carbamate
CID 25171868
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-2-methoxybenzenecarbothioamide
CID 87179548

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The IUPAC name of N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (CID 25170229) is N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The canonical SMILES for N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide is COc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(C(C)(C)C)cn1CCN(C)S(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The InChIKey is UOYFRRJOGGNNHV-KVOJEJHXSA-N. The full InChI is InChI=1S/C20H26ClN5O3S2/c1-20(2,3)17-12-26(10-9-25(4)31(6,27)28)19(30-17)24-18(23-13-22)15-11-14(21)7-8-16(15)29-5/h7-8,11-12H,9-10H2,1-6H3/b23-18-,24-19-.
What are the key properties of N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide has a molecular weight of 484.05 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 25170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).