4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

C12H11N3OS2 — CID 106382534

IUPAC4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc2sc(NCc3csc(=O)[nH]3)nc2c1
InChIInChI=1S/C12H11N3OS2/c1-7-2-3-10-9(4-7)15-11(18-10)13-5-8-6-17-12(16)14-8/h2-4,6H,5H2,1H3,(H,13,15)(H,14,16)
InChIKeyYSPJXUSQAVHFLQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.97
Rot. Bonds3

About 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382534) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382534
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc2sc(NCc3csc(=O)[nH]3)nc2c1
InChIInChI=1S/C12H11N3OS2/c1-7-2-3-10-9(4-7)15-11(18-10)13-5-8-6-17-12(16)14-8/h2-4,6H,5H2,1H3,(H,13,15)(H,14,16)
InChIKeyYSPJXUSQAVHFLQ-UHFFFAOYSA-N
XLogP2.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106379387
5-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114128323
5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 62117010
4-[[(4-chloro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381978
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
5-acetyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 114181846
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
4-[[(6-methylpyridazin-3-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381976
5-fluoro-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 62057975
4-[(1,2,4-thiadiazol-5-ylamino)methyl]-3H-1,3-thiazol-2-one
CID 106381996
4-[[(1-methylimidazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382050
2-[2-[(5-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]acetamide
CID 106240152

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106382534) is 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is Cc1ccc2sc(NCc3csc(=O)[nH]3)nc2c1.
What is the InChIKey of 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YSPJXUSQAVHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-7-2-3-10-9(4-7)15-11(18-10)13-5-8-6-17-12(16)14-8/h2-4,6H,5H2,1H3,(H,13,15)(H,14,16).
What are the key properties of 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 277.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-1,3-benzothiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).