2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate

C17H21N3O3S — CID 3160408

IUPAC2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate
SMILESNc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1
InChIInChI=1S/C17H21N3O3S/c18-17-20-13-7-6-12(10-14(13)24-17)15(21)19-8-9-23-16(22)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,20)(H,19,21)
InChIKeyNHOJPYNZTXRVNF-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.73
Rot. Bonds5

About 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate

2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate (PubChem CID 3160408) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate
PubChem CID3160408
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate
SMILESNc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1
InChIInChI=1S/C17H21N3O3S/c18-17-20-13-7-6-12(10-14(13)24-17)15(21)19-8-9-23-16(22)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,20)(H,19,21)
InChIKeyNHOJPYNZTXRVNF-UHFFFAOYSA-N
XLogP2.73
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate (CID 3160408) is 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate is Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1.
What is the InChIKey of 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate?
The InChIKey is NHOJPYNZTXRVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-17-20-13-7-6-12(10-14(13)24-17)15(21)19-8-9-23-16(22)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,20)(H,19,21).
What are the key properties of 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate?
2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 3160408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).