2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide

C18H18N2OS — CID 2078423

IUPAC2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C18H18N2OS/c1-18(2,3)20-16(21)12-8-4-5-9-13(12)17-19-14-10-6-7-11-15(14)22-17/h4-11H,1-3H3,(H,20,21)
InChIKeyMTSHUTAIMUKGMN-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.49
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide

2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide (PubChem CID 2078423) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
PubChem CID2078423
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C18H18N2OS/c1-18(2,3)20-16(21)12-8-4-5-9-13(12)17-19-14-10-6-7-11-15(14)22-17/h4-11H,1-3H3,(H,20,21)
InChIKeyMTSHUTAIMUKGMN-UHFFFAOYSA-N
XLogP4.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide (CID 2078423) is 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide?
The InChIKey is MTSHUTAIMUKGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-18(2,3)20-16(21)12-8-4-5-9-13(12)17-19-14-10-6-7-11-15(14)22-17/h4-11H,1-3H3,(H,20,21).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide?
2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-tert-butylbenzamide is sourced from PubChem (CID 2078423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).