5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide

C21H25ClN4O2S — CID 87179476

IUPAC5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(/N=c1\sc2c(n1CC(C)C)CCOC2(C)C)=N\C#N
InChIInChI=1S/C21H25ClN4O2S/c1-13(2)11-26-16-8-9-28-21(3,4)18(16)29-20(26)25-19(24-12-23)15-10-14(22)6-7-17(15)27-5/h6-7,10,13H,8-9,11H2,1-5H3/b24-19+,25-20-
InChIKeySFSVVEPSSGHJLV-RNDVANFQSA-N
MW432.98 g/mol
LogP4.50
Rot. Bonds4

About 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide

5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide (PubChem CID 87179476) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide
PubChem CID87179476
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(Cl)cc1C(/N=c1\sc2c(n1CC(C)C)CCOC2(C)C)=N\C#N
InChIInChI=1S/C21H25ClN4O2S/c1-13(2)11-26-16-8-9-28-21(3,4)18(16)29-20(26)25-19(24-12-23)15-10-14(22)6-7-17(15)27-5/h6-7,10,13H,8-9,11H2,1-5H3/b24-19+,25-20-
InChIKeySFSVVEPSSGHJLV-RNDVANFQSA-N
XLogP4.50
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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]-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-[methyl(methylsulfonyl)amino]ethyl]-1,3-thiazol-2-ylidene]-5-chloro-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170229
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
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24900197
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
5-chloro-N-[5-(2-hydroxypropan-2-yl)-4-methyl-3-(oxolan-3-ylmethyl)-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24896731
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
5-chloro-2-methoxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943130

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide?
The IUPAC name of 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) is 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide is COc1ccc(Cl)cc1C(/N=c1\sc2c(n1CC(C)C)CCOC2(C)C)=N\C#N.
What is the InChIKey of 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide?
The InChIKey is SFSVVEPSSGHJLV-RNDVANFQSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-13(2)11-26-16-8-9-28-21(3,4)18(16)29-20(26)25-19(24-12-23)15-10-14(22)6-7-17(15)27-5/h6-7,10,13H,8-9,11H2,1-5H3/b24-19+,25-20-.
What are the key properties of 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide?
5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide has a molecular weight of 432.98 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-cyano-N-[4,4-dimethyl-1-(2-methylpropyl)-6,7-dihydropyrano[4,3-d][1,3]thiazol-2-ylidene]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 87179476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).