2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide

C13H17N3O2S2 — CID 106310864

IUPAC2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCSCCCO)cc2s1
InChIInChI=1S/C13H17N3O2S2/c14-13-16-10-3-2-9(8-11(10)20-13)12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,14,16)(H,15,18)
InChIKeyKAQRIRRAFRXSRW-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.72
Rot. Bonds7

About 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide

2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 106310864) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID106310864
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCSCCCO)cc2s1
InChIInChI=1S/C13H17N3O2S2/c14-13-16-10-3-2-9(8-11(10)20-13)12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,14,16)(H,15,18)
InChIKeyKAQRIRRAFRXSRW-UHFFFAOYSA-N
XLogP1.72
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(5-amino-5-oxopentyl)-1,3-benzothiazole-6-carboxamide
CID 106236061
N-(2-acetamidoethyl)-2-amino-1,3-benzothiazole-6-carboxamide
CID 60636547
2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide
CID 82547182
2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide
CID 114264869
2-amino-N-(4-methylpentyl)-1,3-benzothiazole-6-carboxamide
CID 65349539
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-1,3-benzothiazole-6-carboxamide
CID 60657186
2-amino-N-(2-imidazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 65349253
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-(3-amino-2,2-dimethyl-3-oxopropyl)-1,3-benzothiazole-6-carboxamide
CID 106276484
2-amino-N-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 106310864) is 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide is Nc1nc2ccc(C(=O)NCCSCCCO)cc2s1.
What is the InChIKey of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is KAQRIRRAFRXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c14-13-16-10-3-2-9(8-11(10)20-13)12(18)15-4-7-19-6-1-5-17/h2-3,8,17H,1,4-7H2,(H2,14,16)(H,15,18).
What are the key properties of 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide?
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 106310864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).