ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol

C34H39ClN4O3S — CID 142316599

About ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol

ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 142316599) has the molecular formula C34H39ClN4O3S and a molecular weight of 619.23 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol
• PubChem CID: 142316599
• Molecular Formula: C34H39ClN4O3S
• Molecular Weight: 619.23 g/mol
• Exact Mass: 618.24
• IUPAC Name: ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCNC3)nn4C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C30H29ClN4O2S.C4H10O/c1-4-37-26(36)15-22-17(2)13-24-29(27(22)18-5-8-21(31)9-6-18)38-30(33-24)19-7-10-25-23(14-19)28(34-35(25)3)20-11-12-32-16-20;1-4(2,3)5/h5-10,13-14,20,32H,4,11-12,15-16H2,1-3H3;5H,1-3H3
• InChIKey: NHFAOFXUNFZYIC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.23
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol?

The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol (CID 142316599) is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol?

The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.CCOC(=O)Cc1c(C)cc2nc(-c3ccc4c(c3)c(C3CCNC3)nn4C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol?

The InChIKey is NHFAOFXUNFZYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S.C4H10O/c1-4-37-26(36)15-22-17(2)13-24-29(27(22)18-5-8-21(31)9-6-18)38-30(33-24)19-7-10-25-23(14-19)28(34-35(25)3)20-11-12-32-16-20;1-4(2,3)5/h5-10,13-14,20,32H,4,11-12,15-16H2,1-3H3;5H,1-3H3.

What are the key properties of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol?

ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 619.23 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-(1-methyl-3-pyrrolidin-3-ylindazol-5-yl)-1,3-benzothiazol-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 142316599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).