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

C36H35FN2O5S — CID 71003403

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccncc1-c1cccc(-c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1
InChIInChI=1S/C36H35FN2O5S/c1-19-15-27-33(45-34(39-27)22-10-7-9-21(16-22)25-18-38-13-12-28(25)42-6)30(29(19)32(35(40)41)44-36(3,4)5)24-17-26(37)31-23(20(24)2)11-8-14-43-31/h7,9-10,12-13,15-18,32H,8,11,14H2,1-6H3,(H,40,41)/t32-/m0/s1
InChIKeyOGMUIMZMDNTRTL-YTTGMZPUSA-N
MW626.75 g/mol
LogP8.72
Rot. Bonds7

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003403) 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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003403
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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccncc1-c1cccc(-c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1
InChIInChI=1S/C36H35FN2O5S/c1-19-15-27-33(45-34(39-27)22-10-7-9-21(16-22)25-18-38-13-12-28(25)42-6)30(29(19)32(35(40)41)44-36(3,4)5)24-17-26(37)31-23(20(24)2)11-8-14-43-31/h7,9-10,12-13,15-18,32H,8,11,14H2,1-6H3,(H,40,41)/t32-/m0/s1
InChIKeyOGMUIMZMDNTRTL-YTTGMZPUSA-N
XLogP8.72
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-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-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003403) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccncc1-c1cccc(-c2nc3cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OGMUIMZMDNTRTL-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35FN2O5S/c1-19-15-27-33(45-34(39-27)22-10-7-9-21(16-22)25-18-38-13-12-28(25)42-6)30(29(19)32(35(40)41)44-36(3,4)5)24-17-26(37)31-23(20(24)2)11-8-14-43-31/h7,9-10,12-13,15-18,32H,8,11,14H2,1-6H3,(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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 626.75 g/mol, XLogP of 8.72, 7 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)-2-[3-(4-methoxy-3-pyridinyl)phenyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).