N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide

C19H20N2O2S — CID 2092997

IUPACN-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)13-6-8-16(23-4)15(10-13)21-18(22)12-5-7-14-17(9-12)24-11-20-14/h5-11H,1-4H3,(H,21,22)
InChIKeySOCMRPXZNZKAHH-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.85
Rot. Bonds3

About N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide

N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 2092997) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
PubChem CID2092997
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N2O2S/c1-19(2,3)13-6-8-16(23-4)15(10-13)21-18(22)12-5-7-14-17(9-12)24-11-20-14/h5-11H,1-4H3,(H,21,22)
InChIKeySOCMRPXZNZKAHH-UHFFFAOYSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide (CID 2092997) is N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SOCMRPXZNZKAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-19(2,3)13-6-8-16(23-4)15(10-13)21-18(22)12-5-7-14-17(9-12)24-11-20-14/h5-11H,1-4H3,(H,21,22).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide?
N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 2092997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).