(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H28ClFN4O3S — CID 86700252

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4ccc5c(F)nn(C)c5c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H28ClFN4O3S/c1-17-14-24-29(27(18-6-9-21(34)10-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(37-24)20-12-13-36-23(15-20)19-8-11-22-25(16-19)39(5)38-30(22)35/h6-16,28H,1-5H3,(H,40,41)/t28-/m0/s1
InChIKeyANSJUUKEZFGALK-NDEPHWFRSA-N
MW615.13 g/mol
LogP8.62
Rot. Bonds6

About (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86700252) has the molecular formula C33H28ClFN4O3S and a molecular weight of 615.13 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86700252
Molecular FormulaC33H28ClFN4O3S
Molecular Weight615.13 g/mol
Exact Mass614.16
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(-c4ccc5c(F)nn(C)c5c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H28ClFN4O3S/c1-17-14-24-29(27(18-6-9-21(34)10-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(37-24)20-12-13-36-23(15-20)19-8-11-22-25(16-19)39(5)38-30(22)35/h6-16,28H,1-5H3,(H,40,41)/t28-/m0/s1
InChIKeyANSJUUKEZFGALK-NDEPHWFRSA-N
XLogP8.62
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.13
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86700252) is (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(-c4ccc5c(F)nn(C)c5c4)c3)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ANSJUUKEZFGALK-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H28ClFN4O3S/c1-17-14-24-29(27(18-6-9-21(34)10-7-18)26(17)28(32(40)41)42-33(2,3)4)43-31(37-24)20-12-13-36-23(15-20)19-8-11-22-25(16-19)39(5)38-30(22)35/h6-16,28H,1-5H3,(H,40,41)/t28-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.13 g/mol, XLogP of 8.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[2-(3-fluoro-1-methylindazol-6-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86700252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).