2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid

C33H27N3O3S — CID 134289743

IUPAC2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C33H27N3O3S/c1-19-13-27-32(31(26(19)17-30(37)38)23-9-11-29-22(16-23)7-4-12-39-29)40-33(35-27)24-6-3-5-20(14-24)21-8-10-28-25(15-21)18-34-36(28)2/h3,5-6,8-11,13-16,18H,4,7,12,17H2,1-2H3,(H,37,38)
InChIKeyIFSYCZLGGPIYSU-UHFFFAOYSA-N
MW545.66 g/mol
LogP7.44
Rot. Bonds5

About 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid

2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289743) has the molecular formula C33H27N3O3S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289743
Molecular FormulaC33H27N3O3S
Molecular Weight545.66 g/mol
Exact Mass545.18
IUPAC Name2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
InChIInChI=1S/C33H27N3O3S/c1-19-13-27-32(31(26(19)17-30(37)38)23-9-11-29-22(16-23)7-4-12-39-29)40-33(35-27)24-6-3-5-20(14-24)21-8-10-28-25(15-21)18-34-36(28)2/h3,5-6,8-11,13-16,18H,4,7,12,17H2,1-2H3,(H,37,38)
InChIKeyIFSYCZLGGPIYSU-UHFFFAOYSA-N
XLogP7.44
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123929498
2-[7-(4-chlorophenyl)-5-methyl-2-[1-(oxan-4-yl)indazol-5-yl]-1,3-benzothiazol-6-yl]acetic acid
CID 134289941
2-[5-methyl-7-(4-methylphenyl)-2-(1-methyl-3-pyrrolidin-1-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetic acid
CID 142316683
2-[2-[3-(1-tert-butylpyrazol-4-yl)phenyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 118907770
2-[7-(4-chlorophenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289688
2-[2-[3-[1-(1,3-dimethoxypropan-2-yl)azetidin-3-yl]-1-methylindazol-5-yl]-5-methyl-7-phenyl-1,3-benzothiazol-6-yl]acetic acid
CID 134399851
2-(4,13,19-trimethyl-24,33-dioxa-8-thia-10,13,19,20,40-pentazaoctacyclo[28.6.2.16,9.110,14.02,7.015,23.018,22.034,38]tetraconta-1(37),2,4,6,9(40),15(23),16,18(22),20,34(38),35-undecaen-3-yl)acetic acid
CID 144902798
2-[7-(4-chlorophenyl)-2-(1,2-dimethyl-3-oxoindazol-5-yl)-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289910
2-[2-[3-[2-[ethyl(methyl)amino]ethyl-formylamino]-1-methylindazol-5-yl]-5-methyl-7-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 134399455
(E)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-[2-[3-(1-methylindazol-5-yl)phenyl]-4-(2-methylprop-1-enyl)-1,3-thiazol-5-yl]but-3-enoic acid
CID 134289813
(2S)-2-[7-(8-fluoro-4-hydroxy-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134289719
2-[7-(4-chlorophenyl)-2-[3-(dimethylamino)-1-methylindazol-6-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134289944

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid (CID 134289743) is 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3cccc(-c4ccc5c(cnn5C)c4)c3)sc2c(-c2ccc3c(c2)CCCO3)c1CC(=O)O.
What is the InChIKey of 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is IFSYCZLGGPIYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O3S/c1-19-13-27-32(31(26(19)17-30(37)38)23-9-11-29-22(16-23)7-4-12-39-29)40-33(35-27)24-6-3-5-20(14-24)21-8-10-28-25(15-21)18-34-36(28)2/h3,5-6,8-11,13-16,18H,4,7,12,17H2,1-2H3,(H,37,38).
What are the key properties of 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 545.66 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylindazol-5-yl)phenyl]-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).