1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate

C19H16N2O2S — CID 4855947

IUPAC1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3nc4ccccc4s3)cc2c1C
InChIInChI=1S/C19H16N2O2S/c1-11-12(2)20-15-8-7-13(9-14(11)15)19(22)23-10-18-21-16-5-3-4-6-17(16)24-18/h3-9,20H,10H2,1-2H3
InChIKeyIHQSFHNOEKKMRK-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.75
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate

1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 4855947) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID4855947
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)OCc3nc4ccccc4s3)cc2c1C
InChIInChI=1S/C19H16N2O2S/c1-11-12(2)20-15-8-7-13(9-14(11)15)19(22)23-10-18-21-16-5-3-4-6-17(16)24-18/h3-9,20H,10H2,1-2H3
InChIKeyIHQSFHNOEKKMRK-UHFFFAOYSA-N
XLogP4.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 3-bromo-1H-indole-2-carboxylate
CID 46459730
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
(2-methoxy-2-oxoethyl) 2,3-dimethyl-1H-indole-5-carboxylate
CID 18099294
1,3-benzothiazol-2-ylmethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75413647
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
[2-(dimethylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 18080215
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 4855947) is 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)OCc3nc4ccccc4s3)cc2c1C.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is IHQSFHNOEKKMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-11-12(2)20-15-8-7-13(9-14(11)15)19(22)23-10-18-21-16-5-3-4-6-17(16)24-18/h3-9,20H,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate?
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 4855947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).