2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid

C23H18ClN3O2S — CID 134289924

IUPAC2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(N3Cc4ccncc4C3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C23H18ClN3O2S/c1-13-8-19-22(21(18(13)9-20(28)29)14-2-4-17(24)5-3-14)30-23(26-19)27-11-15-6-7-25-10-16(15)12-27/h2-8,10H,9,11-12H2,1H3,(H,28,29)
InChIKeyJWHSHTUEBMVTSO-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.47
Rot. Bonds4

About 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid

2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289924) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289924
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(N3Cc4ccncc4C3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C23H18ClN3O2S/c1-13-8-19-22(21(18(13)9-20(28)29)14-2-4-17(24)5-3-14)30-23(26-19)27-11-15-6-7-25-10-16(15)12-27/h2-8,10H,9,11-12H2,1H3,(H,28,29)
InChIKeyJWHSHTUEBMVTSO-UHFFFAOYSA-N
XLogP5.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289924) is 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(N3Cc4ccncc4C3)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is JWHSHTUEBMVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-8-19-22(21(18(13)9-20(28)29)14-2-4-17(24)5-3-14)30-23(26-19)27-11-15-6-7-25-10-16(15)12-27/h2-8,10H,9,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 435.94 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).