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

C11H13N3O2S — CID 106379499

IUPAC4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(N)c(NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C11H13N3O2S/c1-16-8-2-3-9(12)10(4-8)13-5-7-6-17-11(15)14-7/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyLWRGPXKCBVJTJC-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.64
Rot. Bonds4

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

4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379499) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106379499
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1ccc(N)c(NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C11H13N3O2S/c1-16-8-2-3-9(12)10(4-8)13-5-7-6-17-11(15)14-7/h2-4,6,13H,5,12H2,1H3,(H,14,15)
InChIKeyLWRGPXKCBVJTJC-UHFFFAOYSA-N
XLogP1.64
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106379435
4-[(4-amino-2-methylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379468
4-[[2-amino-5-(difluoromethoxy)-4-fluoroanilino]methyl]-3H-1,3-thiazol-2-one
CID 106379424
4-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3H-1,3-thiazol-2-one
CID 114181203
3-amino-N-methyl-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 106379388
2-N-(2-ethylsulfonylethyl)-4-methoxybenzene-1,2-diamine
CID 114110496
2-amino-4-fluoro-5-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 114181768
2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
CID 103460178
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
[3-[(2-amino-5-methoxyanilino)methyl]phenyl]methanol
CID 107231944
4-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 114181500
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 106381505

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one (CID 106379499) is 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one is COc1ccc(N)c(NCc2csc(=O)[nH]2)c1.
What is the InChIKey of 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LWRGPXKCBVJTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-8-2-3-9(12)10(4-8)13-5-7-6-17-11(15)14-7/h2-4,6,13H,5,12H2,1H3,(H,14,15).
What are the key properties of 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 251.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).