tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate

C21H20N2O3S — CID 155729474

IUPACtert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate
SMILESCn1c(=O)sc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C21H20N2O3S/c1-21(2,3)26-19(24)23-10-9-15-11-13(5-7-16(15)23)14-6-8-17-18(12-14)27-20(25)22(17)4/h5-12H,1-4H3
InChIKeyBFVHEOKJMZCEEQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.00
Rot. Bonds1

About tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate

tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate (PubChem CID 155729474) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate
PubChem CID155729474
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nametert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate
SMILESCn1c(=O)sc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C21H20N2O3S/c1-21(2,3)26-19(24)23-10-9-15-11-13(5-7-16(15)23)14-6-8-17-18(12-14)27-20(25)22(17)4/h5-12H,1-4H3
InChIKeyBFVHEOKJMZCEEQ-UHFFFAOYSA-N
XLogP5.00
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
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CID 67040248
tert-butyl 5-(4-methyl-2-oxochromen-7-yl)indole-1-carboxylate
CID 59776481
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate
CID 56654615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate (CID 155729474) is tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate is Cn1c(=O)sc2cc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)ccc21.
What is the InChIKey of tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate?
The InChIKey is BFVHEOKJMZCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-21(2,3)26-19(24)23-10-9-15-11-13(5-7-16(15)23)14-6-8-17-18(12-14)27-20(25)22(17)4/h5-12H,1-4H3.
What are the key properties of tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate?
tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate is sourced from PubChem (CID 155729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).