5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide

C17H16Cl2N4OS — CID 25170803

IUPAC5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(Cl)cn1CC1CCC1
InChIInChI=1S/C17H16Cl2N4OS/c1-24-14-6-5-12(18)7-13(14)16(21-10-20)22-17-23(9-15(19)25-17)8-11-3-2-4-11/h5-7,9,11H,2-4,8H2,1H3/b21-16-,22-17-
InChIKeyWLRYLVUECYLKJA-QLBLWQCWSA-N
MW395.32 g/mol
LogP4.49
Rot. Bonds4

About 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide

5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide (PubChem CID 25170803) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
PubChem CID25170803
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(Cl)cn1CC1CCC1
InChIInChI=1S/C17H16Cl2N4OS/c1-24-14-6-5-12(18)7-13(14)16(21-10-20)22-17-23(9-15(19)25-17)8-11-3-2-4-11/h5-7,9,11H,2-4,8H2,1H3/b21-16-,22-17-
InChIKeyWLRYLVUECYLKJA-QLBLWQCWSA-N
XLogP4.49
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(2R)-piperidin-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170800
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-[2-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170229
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
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
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
(2Z)-1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-1,3,4-thiadiazol-2-ylidene]ethanone
CID 69188939
N-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-5-chloro-N',2-dimethoxybenzenecarboximidamide
CID 25169594
5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
CID 24899698
1-(5-chloro-2-methoxyphenyl)-2-[3-(cyclobutylmethyl)-5-(3-hydroxypentan-3-yl)-1,3-thiazol-2-ylidene]ethanone
CID 69322304
(5-chloro-2-methoxyphenyl)-(2-methylcyclopentyl)methanone
CID 107176707

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide (CID 25170803) is 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide is COc1ccc(Cl)cc1C(=N/C#N)/N=c1\sc(Cl)cn1CC1CCC1.
What is the InChIKey of 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide?
The InChIKey is WLRYLVUECYLKJA-QLBLWQCWSA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-24-14-6-5-12(18)7-13(14)16(21-10-20)22-17-23(9-15(19)25-17)8-11-3-2-4-11/h5-7,9,11H,2-4,8H2,1H3/b21-16-,22-17-.
What are the key properties of 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide?
5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide has a molecular weight of 395.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 25170803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).