2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H17N3O3S — CID 174791244

IUPAC2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCNN(Cc1ccc(OC)cc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H17N3O3S/c1-9-12(13(18)19)21-14(16-9)17(15-2)8-10-4-6-11(20-3)7-5-10/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyMUFFJRWRTIDCLN-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.30
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 174791244) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID174791244
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCNN(Cc1ccc(OC)cc1)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C14H17N3O3S/c1-9-12(13(18)19)21-14(16-9)17(15-2)8-10-4-6-11(20-3)7-5-10/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyMUFFJRWRTIDCLN-UHFFFAOYSA-N
XLogP2.30
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 174791244) is 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is CNN(Cc1ccc(OC)cc1)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MUFFJRWRTIDCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-12(13(18)19)21-14(16-9)17(15-2)8-10-4-6-11(20-3)7-5-10/h4-7,15H,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 307.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-(methylamino)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 174791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).