N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

C17H22N2OS — CID 5112536

IUPACN-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESCc1ccc2s/c(=N\C(=O)C3CCCCC3)n(C)c2c1C
InChIInChI=1S/C17H22N2OS/c1-11-9-10-14-15(12(11)2)19(3)17(21-14)18-16(20)13-7-5-4-6-8-13/h9-10,13H,4-8H2,1-3H3/b18-17-
InChIKeyKQWJVQBDTOEVJT-ZCXUNETKSA-N
MW302.44 g/mol
LogP3.86
Rot. Bonds1

About N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide

N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (PubChem CID 5112536) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
PubChem CID5112536
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
SMILESCc1ccc2s/c(=N\C(=O)C3CCCCC3)n(C)c2c1C
InChIInChI=1S/C17H22N2OS/c1-11-9-10-14-15(12(11)2)19(3)17(21-14)18-16(20)13-7-5-4-6-8-13/h9-10,13H,4-8H2,1-3H3/b18-17-
InChIKeyKQWJVQBDTOEVJT-ZCXUNETKSA-N
XLogP3.86
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The IUPAC name of N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide (CID 5112536) is N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide.
What is the SMILES notation for N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The canonical SMILES for N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is Cc1ccc2s/c(=N\C(=O)C3CCCCC3)n(C)c2c1C.
What is the InChIKey of N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
The InChIKey is KQWJVQBDTOEVJT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11-9-10-14-15(12(11)2)19(3)17(21-14)18-16(20)13-7-5-4-6-8-13/h9-10,13H,4-8H2,1-3H3/b18-17-.
What are the key properties of N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide?
N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide is sourced from PubChem (CID 5112536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).