N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C19H18N2O5S — CID 135809960

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/Cc3ccc4c(c3)OCO4)NS2(=O)=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-12-18(14-4-6-15(24-2)7-5-14)27(22,23)21-19(12)20-10-13-3-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyCLZJCYLRBDXFLL-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.69
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135809960) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135809960
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCOc1ccc(C2=C(C)/C(=N/Cc3ccc4c(c3)OCO4)NS2(=O)=O)cc1
InChIInChI=1S/C19H18N2O5S/c1-12-18(14-4-6-15(24-2)7-5-14)27(22,23)21-19(12)20-10-13-3-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyCLZJCYLRBDXFLL-UHFFFAOYSA-N
XLogP2.69
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
CID 7430163
2-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 41107811
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
ethane;5-ethyl-1,3-benzodioxole;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene
CID 143515718
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11711566
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 94493911

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135809960) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is COc1ccc(C2=C(C)/C(=N/Cc3ccc4c(c3)OCO4)NS2(=O)=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is CLZJCYLRBDXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12-18(14-4-6-15(24-2)7-5-14)27(22,23)21-19(12)20-10-13-3-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 386.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135809960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).