12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid

C17H11Cl3N2O2S — CID 11495307

IUPAC12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)sc1-2
InChIInChI=1S/C17H11Cl3N2O2S/c18-9-4-5-12(11(19)7-9)22-15-10(14(21-22)17(23)24)3-1-2-8-6-13(20)25-16(8)15/h4-7H,1-3H2,(H,23,24)
InChIKeyMDGYTRXRECKMPJ-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.75
Rot. Bonds2

About 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid

12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid (PubChem CID 11495307) has the molecular formula C17H11Cl3N2O2S and a molecular weight of 413.71 g/mol. Its IUPAC name is 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid
PubChem CID11495307
Molecular FormulaC17H11Cl3N2O2S
Molecular Weight413.71 g/mol
Exact Mass411.96
IUPAC Name12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)sc1-2
InChIInChI=1S/C17H11Cl3N2O2S/c18-9-4-5-12(11(19)7-9)22-15-10(14(21-22)17(23)24)3-1-2-8-6-13(20)25-16(8)15/h4-7H,1-3H2,(H,23,24)
InChIKeyMDGYTRXRECKMPJ-UHFFFAOYSA-N
XLogP5.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid?
The IUPAC name of 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid (CID 11495307) is 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid.
What is the SMILES notation for 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid?
The canonical SMILES for 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)sc1-2.
What is the InChIKey of 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid?
The InChIKey is MDGYTRXRECKMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2S/c18-9-4-5-12(11(19)7-9)22-15-10(14(21-22)17(23)24)3-1-2-8-6-13(20)25-16(8)15/h4-7H,1-3H2,(H,23,24).
What are the key properties of 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid?
12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid has a molecular weight of 413.71 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-3-(2,4-dichlorophenyl)-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxylic acid is sourced from PubChem (CID 11495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).