(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H35FN2O5S — CID 71003353

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(OCc4ccccc4)c3)sc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H35FN2O5S/c1-20-16-27-33(45-34(39-27)23-13-14-38-28(17-23)43-19-22-10-7-6-8-11-22)30(29(20)32(35(40)41)44-36(3,4)5)25-18-26(37)31-24(21(25)2)12-9-15-42-31/h6-8,10-11,13-14,16-18,32H,9,12,15,19H2,1-5H3,(H,40,41)/t32-/m0/s1
InChIKeyPTGHVHFZPNTZJV-YTTGMZPUSA-N
MW626.75 g/mol
LogP8.63
Rot. Bonds8

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003353) has the molecular formula C36H35FN2O5S and a molecular weight of 626.75 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003353
Molecular FormulaC36H35FN2O5S
Molecular Weight626.75 g/mol
Exact Mass626.23
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(-c3ccnc(OCc4ccccc4)c3)sc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H35FN2O5S/c1-20-16-27-33(45-34(39-27)23-13-14-38-28(17-23)43-19-22-10-7-6-8-11-22)30(29(20)32(35(40)41)44-36(3,4)5)25-18-26(37)31-24(21(25)2)12-9-15-42-31/h6-8,10-11,13-14,16-18,32H,9,12,15,19H2,1-5H3,(H,40,41)/t32-/m0/s1
InChIKeyPTGHVHFZPNTZJV-YTTGMZPUSA-N
XLogP8.63
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003353) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3ccnc(OCc4ccccc4)c3)sc2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PTGHVHFZPNTZJV-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35FN2O5S/c1-20-16-27-33(45-34(39-27)23-13-14-38-28(17-23)43-19-22-10-7-6-8-11-22)30(29(20)32(35(40)41)44-36(3,4)5)25-18-26(37)31-24(21(25)2)12-9-15-42-31/h6-8,10-11,13-14,16-18,32H,9,12,15,19H2,1-5H3,(H,40,41)/t32-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 626.75 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenylmethoxy-4-pyridinyl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).