(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H27ClN3O3S+ — CID 123829959

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cc[n+]4[nH]cc(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H26ClN3O3S/c1-15-12-20-25(36-26(31-20)18-10-11-32-21(13-18)16(2)14-30-32)23(17-6-8-19(29)9-7-17)22(15)24(27(33)34)35-28(3,4)5/h6-14,24H,1-5H3,(H,33,34)/p+1/t24-/m0/s1
InChIKeyRPXBKFMJPIDNJU-DEOSSOPVSA-O
MW521.06 g/mol
LogP6.91
Rot. Bonds5

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123829959) has the molecular formula C28H27ClN3O3S+ and a molecular weight of 521.06 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123829959
Molecular FormulaC28H27ClN3O3S+
Molecular Weight521.06 g/mol
Exact Mass520.15
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3cc[n+]4[nH]cc(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H26ClN3O3S/c1-15-12-20-25(36-26(31-20)18-10-11-32-21(13-18)16(2)14-30-32)23(17-6-8-19(29)9-7-17)22(15)24(27(33)34)35-28(3,4)5/h6-14,24H,1-5H3,(H,33,34)/p+1/t24-/m0/s1
InChIKeyRPXBKFMJPIDNJU-DEOSSOPVSA-O
XLogP6.91
TPSA79.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123829959) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cc[n+]4[nH]cc(C)c4c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RPXBKFMJPIDNJU-DEOSSOPVSA-O. The full InChI is InChI=1S/C28H26ClN3O3S/c1-15-12-20-25(36-26(31-20)18-10-11-32-21(13-18)16(2)14-30-32)23(17-6-8-19(29)9-7-17)22(15)24(27(33)34)35-28(3,4)5/h6-14,24H,1-5H3,(H,33,34)/p+1/t24-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.06 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-(3-methyl-1H-pyrazolo[1,5-a]pyridin-8-ium-5-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123829959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).