10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid

C17H16N2O3S — CID 82030728

IUPAC10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
SMILESCCOc1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-11-5-3-10(4-6-11)13-9-19-15-12(16(20)21)7-8-14(15)23-17(19)18-13/h3-6,9,12H,2,7-8H2,1H3,(H,20,21)
InChIKeyZCVJZCOIHIYMNC-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.58
Rot. Bonds4

About 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid

10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid (PubChem CID 82030728) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid.

Molecular Properties

Compound Name10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
PubChem CID82030728
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
SMILESCCOc1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1
InChIInChI=1S/C17H16N2O3S/c1-2-22-11-5-3-10(4-6-11)13-9-19-15-12(16(20)21)7-8-14(15)23-17(19)18-13/h3-6,9,12H,2,7-8H2,1H3,(H,20,21)
InChIKeyZCVJZCOIHIYMNC-UHFFFAOYSA-N
XLogP3.58
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-(4-propan-2-ylphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid
CID 82030708
2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030712
2-(4-methoxy-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030723
2-(4-chloro-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-8-carboxylic acid
CID 82030720
ethyl 6-(4-ethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 19224535
6-(4-ethoxyphenyl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035586
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 43981546
4-(4-propoxyphenyl)-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 39203347
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40509240
2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylacetamide
CID 40509194
6-(4-methoxyphenyl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 92914171
6-(4-ethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 7539845

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The IUPAC name of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid (CID 82030728) is 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid.
What is the SMILES notation for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The canonical SMILES for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid is CCOc1ccc(-c2cn3c4c(sc3n2)CCC4C(=O)O)cc1.
What is the InChIKey of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
The InChIKey is ZCVJZCOIHIYMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-22-11-5-3-10(4-6-11)13-9-19-15-12(16(20)21)7-8-14(15)23-17(19)18-13/h3-6,9,12H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid?
10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3-carboxylic acid is sourced from PubChem (CID 82030728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).