2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide

C13H15N3OS — CID 114264869

IUPAC2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide
SMILESC=CCCCNC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H15N3OS/c1-2-3-4-7-15-12(17)9-5-6-10-11(8-9)18-13(14)16-10/h2,5-6,8H,1,3-4,7H2,(H2,14,16)(H,15,17)
InChIKeyLKYOTWHFCLJPQJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.57
Rot. Bonds5

About 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide

2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide (PubChem CID 114264869) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide
PubChem CID114264869
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide
SMILESC=CCCCNC(=O)c1ccc2nc(N)sc2c1
InChIInChI=1S/C13H15N3OS/c1-2-3-4-7-15-12(17)9-5-6-10-11(8-9)18-13(14)16-10/h2,5-6,8H,1,3-4,7H2,(H2,14,16)(H,15,17)
InChIKeyLKYOTWHFCLJPQJ-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide
CID 82547182
2-amino-N-(5-amino-5-oxopentyl)-1,3-benzothiazole-6-carboxamide
CID 106236061
2-amino-N-(4-methylpentyl)-1,3-benzothiazole-6-carboxamide
CID 65349539
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 106310864
2-amino-N-(2-imidazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 65349253
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
CID 60657186
2-amino-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 60636910
2-amino-N-carbamoyl-1,3-benzothiazole-6-carboxamide
CID 79195134
2-amino-N-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
2-amino-N-[(1-methylcyclopentyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 65349363

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide (CID 114264869) is 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide is C=CCCCNC(=O)c1ccc2nc(N)sc2c1.
What is the InChIKey of 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is LKYOTWHFCLJPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-3-4-7-15-12(17)9-5-6-10-11(8-9)18-13(14)16-10/h2,5-6,8H,1,3-4,7H2,(H2,14,16)(H,15,17).
What are the key properties of 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide?
2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 114264869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).