2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide

C12H14N4O2S — CID 82547182

IUPAC2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCCNC=O)cc2s1
InChIInChI=1S/C12H14N4O2S/c13-12-16-9-3-2-8(6-10(9)19-12)11(18)15-5-1-4-14-7-17/h2-3,6-7H,1,4-5H2,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyVKXFIOYQZDXLTC-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.74
Rot. Bonds6

About 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide

2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 82547182) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide
PubChem CID82547182
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCCNC=O)cc2s1
InChIInChI=1S/C12H14N4O2S/c13-12-16-9-3-2-8(6-10(9)19-12)11(18)15-5-1-4-14-7-17/h2-3,6-7H,1,4-5H2,(H2,13,16)(H,14,17)(H,15,18)
InChIKeyVKXFIOYQZDXLTC-UHFFFAOYSA-N
XLogP0.74
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-pent-4-enyl-1,3-benzothiazole-6-carboxamide
CID 114264869
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-(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-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-(2,2-dimethylbutyl)-1,3-benzothiazole-6-carboxamide
CID 103461431
3-(aminomethyl)-N-(3-formamidopropyl)benzamide
CID 82547191

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide (CID 82547182) is 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide is Nc1nc2ccc(C(=O)NCCCNC=O)cc2s1.
What is the InChIKey of 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is VKXFIOYQZDXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-12-16-9-3-2-8(6-10(9)19-12)11(18)15-5-1-4-14-7-17/h2-3,6-7H,1,4-5H2,(H2,13,16)(H,14,17)(H,15,18).
What are the key properties of 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide?
2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 278.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-formamidopropyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 82547182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).