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]acetic acid

C32H27FN2O4S — CID 134289852

IUPAC2-[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]acetic acid
SMILESCOc1ccncc1-c1cccc(-c2nc3cc(C)c(CC(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1
InChIInChI=1S/C32H27FN2O4S/c1-17-12-26-31(40-32(35-26)20-7-4-6-19(13-20)24-16-34-10-9-27(24)38-3)29(22(17)15-28(36)37)23-14-25(33)30-21(18(23)2)8-5-11-39-30/h4,6-7,9-10,12-14,16H,5,8,11,15H2,1-3H3,(H,36,37)
InChIKeyKEEFWIILHSSNSV-UHFFFAOYSA-N
MW554.64 g/mol
LogP7.41
Rot. Bonds6

About 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]acetic acid

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]acetic acid (PubChem CID 134289852) has the molecular formula C32H27FN2O4S and a molecular weight of 554.64 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID134289852
Molecular FormulaC32H27FN2O4S
Molecular Weight554.64 g/mol
Exact Mass554.17
IUPAC Name2-[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]acetic acid
SMILESCOc1ccncc1-c1cccc(-c2nc3cc(C)c(CC(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1
InChIInChI=1S/C32H27FN2O4S/c1-17-12-26-31(40-32(35-26)20-7-4-6-19(13-20)24-16-34-10-9-27(24)38-3)29(22(17)15-28(36)37)23-14-25(33)30-21(18(23)2)8-5-11-39-30/h4,6-7,9-10,12-14,16H,5,8,11,15H2,1-3H3,(H,36,37)
InChIKeyKEEFWIILHSSNSV-UHFFFAOYSA-N
XLogP7.41
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 134289852) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is COc1ccncc1-c1cccc(-c2nc3cc(C)c(CC(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)c3s2)c1.
What is the InChIKey of 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]acetic acid?
The InChIKey is KEEFWIILHSSNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O4S/c1-17-12-26-31(40-32(35-26)20-7-4-6-19(13-20)24-16-34-10-9-27(24)38-3)29(22(17)15-28(36)37)23-14-25(33)30-21(18(23)2)8-5-11-39-30/h4,6-7,9-10,12-14,16H,5,8,11,15H2,1-3H3,(H,36,37).
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 554.64 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 134289852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).