10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde

C19H21N3O2S — CID 82036234

IUPAC10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde
SMILESCC(C)Oc1ccc(-c2nc3sc4c(n3c2C=O)CCN(C)C4)cc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)24-14-6-4-13(5-7-14)18-16(11-23)22-15-8-9-21(3)10-17(15)25-19(22)20-18/h4-7,11-12H,8-10H2,1-3H3
InChIKeyPWKUWTJYMYHOGD-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.65
Rot. Bonds4

About 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde

10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde (PubChem CID 82036234) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde.

Molecular Properties

Compound Name10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde
PubChem CID82036234
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde
SMILESCC(C)Oc1ccc(-c2nc3sc4c(n3c2C=O)CCN(C)C4)cc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)24-14-6-4-13(5-7-14)18-16(11-23)22-15-8-9-21(3)10-17(15)25-19(22)20-18/h4-7,11-12H,8-10H2,1-3H3
InChIKeyPWKUWTJYMYHOGD-UHFFFAOYSA-N
XLogP3.65
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036030
3,5-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 75357349
3,5-diethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035646
13-methyl-4-(4-propan-2-yloxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4974696
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
propan-2-yl 5-formyl-3-methyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 82036120
5-methyl-6-(4-propan-2-yloxyphenyl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035630
[2,3-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39197050
3-methyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 82068664
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(4-phenylphenoxy)propanamide
CID 55628609
2,3-dimethyl-6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 82036098
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-trien-11-amine
CID 82068875

Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde?
The IUPAC name of 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde (CID 82036234) is 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde.
What is the SMILES notation for 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde?
The canonical SMILES for 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde is CC(C)Oc1ccc(-c2nc3sc4c(n3c2C=O)CCN(C)C4)cc1.
What is the InChIKey of 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde?
The InChIKey is PWKUWTJYMYHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)24-14-6-4-13(5-7-14)18-16(11-23)22-15-8-9-21(3)10-17(15)25-19(22)20-18/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde?
10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde has a molecular weight of 355.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-(4-propan-2-yloxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-3-carbaldehyde is sourced from PubChem (CID 82036234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).