2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C35H28ClF3N5O4S- — CID 154328344

IUPAC2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C35H29ClF3N5O4S/c1-17-14-24-30(27(18-6-9-21(36)10-7-18)26(17)29(32(45)46)48-34(2,3)4)49-31(42-24)28-23(43-33(47)35(37,38)39)12-11-22(41-28)19-8-13-25-20(15-19)16-40-44(25)5/h6-16,29H,1-5H3,(H,43,47)(H,45,46)/p-1
InChIKeyNGJCYNPNFFWNGL-UHFFFAOYSA-M
MW707.15 g/mol
LogP7.65
Rot. Bonds7

About 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 154328344) has the molecular formula C35H28ClF3N5O4S- and a molecular weight of 707.15 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID154328344
Molecular FormulaC35H28ClF3N5O4S-
Molecular Weight707.15 g/mol
Exact Mass706.15
IUPAC Name2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C35H29ClF3N5O4S/c1-17-14-24-30(27(18-6-9-21(36)10-7-18)26(17)29(32(45)46)48-34(2,3)4)49-31(42-24)28-23(43-33(47)35(37,38)39)12-11-22(41-28)19-8-13-25-20(15-19)16-40-44(25)5/h6-16,29H,1-5H3,(H,43,47)(H,45,46)/p-1
InChIKeyNGJCYNPNFFWNGL-UHFFFAOYSA-M
XLogP7.65
TPSA122.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.15
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 154328344) is 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)[O-].
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is NGJCYNPNFFWNGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29ClF3N5O4S/c1-17-14-24-30(27(18-6-9-21(36)10-7-18)26(17)29(32(45)46)48-34(2,3)4)49-31(42-24)28-23(43-33(47)35(37,38)39)12-11-22(41-28)19-8-13-25-20(15-19)16-40-44(25)5/h6-16,29H,1-5H3,(H,43,47)(H,45,46)/p-1.
What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 707.15 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 154328344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).