4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

C11H10N4OS2 — CID 106379387

IUPAC4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1ccc2nc(NCc3csc(=O)[nH]3)sc2c1
InChIInChI=1S/C11H10N4OS2/c12-6-1-2-8-9(3-6)18-10(15-8)13-4-7-5-17-11(16)14-7/h1-3,5H,4,12H2,(H,13,15)(H,14,16)
InChIKeyHUOQPNFIGMZTMI-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.24
Rot. Bonds3

About 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379387) has the molecular formula C11H10N4OS2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379387
Molecular FormulaC11H10N4OS2
Molecular Weight278.36 g/mol
Exact Mass278.03
IUPAC Name4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESNc1ccc2nc(NCc3csc(=O)[nH]3)sc2c1
InChIInChI=1S/C11H10N4OS2/c12-6-1-2-8-9(3-6)18-10(15-8)13-4-7-5-17-11(16)14-7/h1-3,5H,4,12H2,(H,13,15)(H,14,16)
InChIKeyHUOQPNFIGMZTMI-UHFFFAOYSA-N
XLogP2.24
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382534
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
CID 63231401
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[(4-amino-2-bromoanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379375
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 106381237
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
4-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381978
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106379387) is 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is Nc1ccc2nc(NCc3csc(=O)[nH]3)sc2c1.
What is the InChIKey of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is HUOQPNFIGMZTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS2/c12-6-1-2-8-9(3-6)18-10(15-8)13-4-7-5-17-11(16)14-7/h1-3,5H,4,12H2,(H,13,15)(H,14,16).
What are the key properties of 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 278.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).