tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate

C22H22N2O3S — CID 54415923

IUPACtert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
SMILESCc1cc2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H22N2O3S/c1-14-11-15-12-16(9-10-18(15)24(14)21(25)27-22(2,3)4)26-13-20-23-17-7-5-6-8-19(17)28-20/h5-12H,13H2,1-4H3
InChIKeyABSDGMFCKYQSLC-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate

tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate (PubChem CID 54415923) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
PubChem CID54415923
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Nametert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate
SMILESCc1cc2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H22N2O3S/c1-14-11-15-12-16(9-10-18(15)24(14)21(25)27-22(2,3)4)26-13-20-23-17-7-5-6-8-19(17)28-20/h5-12H,13H2,1-4H3
InChIKeyABSDGMFCKYQSLC-UHFFFAOYSA-N
XLogP5.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate 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

2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]acetic acid
CID 18914627
2-[2-[5-(1,3-benzothiazol-2-ylmethoxy)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethoxyimino]acetic acid
CID 57110937
acetic acid;tert-butyl 5-hydroxy-2-methylindole-1-carboxylate
CID 18914660
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
1-[7-(1,3-benzothiazol-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139802843
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
sodium;4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]pentanoic acid;hydride
CID 173264134
1-[2-acetyl-6-(1,3-benzothiazol-2-ylmethoxy)quinolin-4-yl]ethanone
CID 155355496
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide
CID 15288032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate (CID 54415923) is tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate is Cc1cc2cc(OCc3nc4ccccc4s3)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate?
The InChIKey is ABSDGMFCKYQSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-11-15-12-16(9-10-18(15)24(14)21(25)27-22(2,3)4)26-13-20-23-17-7-5-6-8-19(17)28-20/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate?
tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1,3-benzothiazol-2-ylmethoxy)-2-methylindole-1-carboxylate is sourced from PubChem (CID 54415923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).