3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid

C21H19N3O3S — CID 171666080

IUPAC3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1nc2cccc(-c3c(C(=O)O)[nH]c4c(C(C)C)cccc34)c2s1
InChIInChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyHEFVFNSNKMPULT-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.22
Rot. Bonds4

About 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid

3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 171666080) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID171666080
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1nc2cccc(-c3c(C(=O)O)[nH]c4c(C(C)C)cccc34)c2s1
InChIInChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyHEFVFNSNKMPULT-UHFFFAOYSA-N
XLogP5.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid (CID 171666080) is 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid is CC(=O)Nc1nc2cccc(-c3c(C(=O)O)[nH]c4c(C(C)C)cccc34)c2s1.
What is the InChIKey of 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is HEFVFNSNKMPULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-10(2)12-6-4-7-13-16(18(20(26)27)24-17(12)13)14-8-5-9-15-19(14)28-21(23-15)22-11(3)25/h4-10,24H,1-3H3,(H,26,27)(H,22,23,25).
What are the key properties of 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid?
3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 393.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171666080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).