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

C30H21ClF2N4O2S — CID 134289733

IUPAC2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C30H21ClF2N4O2S/c1-15-9-24-28(27(20(15)12-26(38)39)16-3-6-19(31)7-4-16)40-30(36-24)21-11-23(34-14-22(21)29(32)33)17-5-8-25-18(10-17)13-35-37(25)2/h3-11,13-14,29H,12H2,1-2H3,(H,38,39)
InChIKeyVLJOTIWUDFQDNR-UHFFFAOYSA-N
MW575.04 g/mol
LogP8.11
Rot. Bonds6

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

2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (PubChem CID 134289733) has the molecular formula C30H21ClF2N4O2S and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
PubChem CID134289733
Molecular FormulaC30H21ClF2N4O2S
Molecular Weight575.04 g/mol
Exact Mass574.10
IUPAC Name2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
SMILESCc1cc2nc(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C30H21ClF2N4O2S/c1-15-9-24-28(27(20(15)12-26(38)39)16-3-6-19(31)7-4-16)40-30(36-24)21-11-23(34-14-22(21)29(32)33)17-5-8-25-18(10-17)13-35-37(25)2/h3-11,13-14,29H,12H2,1-2H3,(H,38,39)
InChIKeyVLJOTIWUDFQDNR-UHFFFAOYSA-N
XLogP8.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-tert-butoxy-2-[7-(4-chlorophenyl)-2-[3-[1-(3,3-difluorocyclobutyl)-4-piperidyl]-1-methyl-indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid
CID 134464111
(2S)-2-[7-(4-chlorophenyl)-2-[2-[2-(difluoromethyl)indazol-5-yl]pyridin-4-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 72195709
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(2-(1-(difluoromethyl)-1H-indazol-5-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700150
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-5-methyl-2-(2-(1-(trifluoromethyl)-1H-indazol-5-yl)pyridin-4-yl)benzo[d]thiazol-6-yl)acetate
CID 86700151
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(2-(3-fluoro-1H-indazol-6-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700249
(S)-ethyl 2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(2-(3-fluoro-1-methyl-1H-indazol-6-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700251
(S)-2-tert-butoxy-2-(7-(4-chlorophenyl)-2-(2-(3-fluoro-1-methyl-1H-indazol-6-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetic acid
CID 86700252
(S)-ethyl 2-(tert-butoxy)-2-(7-(4-chlorophenyl)-2-(5-fluoro-2-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700342
(S)-ethyl 2-(tert-butoxy)-2-(7-(4-chlorophenyl)-2-(5-(difluoromethyl)-2-(1-methyl-1H-indazol-5-yl)pyridin-4-yl)-5-methylbenzo[d]thiazol-6-yl)acetate
CID 86700349
(2S)-2-[7-(4-chlorophenyl)-2-[5-fluoro-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860052
2-[7-(4-Chlorophenyl)-2-[2-[1-(difluoromethyl)indazol-5-yl]-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 89860096
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 89860246

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid (CID 134289733) is 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is Cc1cc2nc(-c3cc(-c4ccc5c(cnn5C)c4)ncc3C(F)F)sc2c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
The InChIKey is VLJOTIWUDFQDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF2N4O2S/c1-15-9-24-28(27(20(15)12-26(38)39)16-3-6-19(31)7-4-16)40-30(36-24)21-11-23(34-14-22(21)29(32)33)17-5-8-25-18(10-17)13-35-37(25)2/h3-11,13-14,29H,12H2,1-2H3,(H,38,39).
What are the key properties of 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid?
2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid has a molecular weight of 575.04 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-[5-(difluoromethyl)-2-(1-methylindazol-5-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]acetic acid is sourced from PubChem (CID 134289733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).