1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one

C22H22N4O4S — CID 23876639

IUPAC1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one
SMILESC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-23-22-26(24-19-14-8-6-7-9-15(14)25(2)21(19)27)16(12-31-22)13-10-17(28-3)20(30-5)18(11-13)29-4/h6-12H,1-5H3/b23-22-,24-19?
InChIKeyCPDKRODUGACWFO-PDFNOZGGSA-N
MW438.51 g/mol
LogP3.00
Rot. Bonds5

About 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one

1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one (PubChem CID 23876639) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one.

Molecular Properties

Compound Name1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one
PubChem CID23876639
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one
SMILESC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-23-22-26(24-19-14-8-6-7-9-15(14)25(2)21(19)27)16(12-31-22)13-10-17(28-3)20(30-5)18(11-13)29-4/h6-12H,1-5H3/b23-22-,24-19?
InChIKeyCPDKRODUGACWFO-PDFNOZGGSA-N
XLogP3.00
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one?
The IUPAC name of 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one (CID 23876639) is 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one.
What is the SMILES notation for 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one?
The canonical SMILES for 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one is C/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1N=C1C(=O)N(C)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one?
The InChIKey is CPDKRODUGACWFO-PDFNOZGGSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-23-22-26(24-19-14-8-6-7-9-15(14)25(2)21(19)27)16(12-31-22)13-10-17(28-3)20(30-5)18(11-13)29-4/h6-12H,1-5H3/b23-22-,24-19?.
What are the key properties of 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one?
1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one has a molecular weight of 438.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-methylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]imino]indol-2-one is sourced from PubChem (CID 23876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).