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

C21H26ClN5O3S2 — CID 25170023

IUPACN-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N\C#N)/N=c1/sc(C(C)(C)C)cn1CC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H26ClN5O3S2/c1-21(2,3)18-12-26(9-14-10-27(11-14)32(5,28)29)20(31-18)25-19(24-13-23)16-8-15(22)6-7-17(16)30-4/h6-8,12,14H,9-11H2,1-5H3/b24-19+,25-20+
InChIKeyYTHZKKQVNNQLOY-WJFDJXNHSA-N
MW496.06 g/mol
LogP3.23
Rot. Bonds5

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

N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (PubChem CID 25170023) has the molecular formula C21H26ClN5O3S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
PubChem CID25170023
Molecular FormulaC21H26ClN5O3S2
Molecular Weight496.06 g/mol
Exact Mass495.12
IUPAC NameN-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N\C#N)/N=c1/sc(C(C)(C)C)cn1CC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C21H26ClN5O3S2/c1-21(2,3)18-12-26(9-14-10-27(11-14)32(5,28)29)20(31-18)25-19(24-13-23)16-8-15(22)6-7-17(16)30-4/h6-8,12,14H,9-11H2,1-5H3/b24-19+,25-20+
InChIKeyYTHZKKQVNNQLOY-WJFDJXNHSA-N
XLogP3.23
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
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-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170229
N-[5-tert-butyl-3-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170800
5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170803
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-2-methoxy-5-(trifluoromethyl)benzenecarbothioamide
CID 87179407
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 141249249
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
CID 68623194
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
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-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
CID 25169594
N-[5-tert-butyl-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-cyclopropyloxybenzenecarbothioamide
CID 87179626

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The IUPAC name of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide (CID 25170023) is N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The canonical SMILES for N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-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)cn1CC1CN(S(C)(=O)=O)C1.
What is the InChIKey of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
The InChIKey is YTHZKKQVNNQLOY-WJFDJXNHSA-N. The full InChI is InChI=1S/C21H26ClN5O3S2/c1-21(2,3)18-12-26(9-14-10-27(11-14)32(5,28)29)20(31-18)25-19(24-13-23)16-8-15(22)6-7-17(16)30-4/h6-8,12,14H,9-11H2,1-5H3/b24-19+,25-20+.
What are the key properties of N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide?
N-[5-tert-butyl-3-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide has a molecular weight of 496.06 g/mol, XLogP of 3.23, 5 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-[(1-methylsulfonylazetidin-3-yl)methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 25170023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).