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

C15H18N2O5S — CID 9149279

IUPAC4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(CNc2nc(C)c(C(=O)O)s2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O5S/c1-8-13(14(18)19)23-15(17-8)16-7-9-5-10(20-2)12(22-4)11(6-9)21-3/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyKFVSRZJHDGRXNO-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.79
Rot. Bonds7

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

4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 9149279) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID9149279
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(CNc2nc(C)c(C(=O)O)s2)cc(OC)c1OC
InChIInChI=1S/C15H18N2O5S/c1-8-13(14(18)19)23-15(17-8)16-7-9-5-10(20-2)12(22-4)11(6-9)21-3/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyKFVSRZJHDGRXNO-UHFFFAOYSA-N
XLogP2.79
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149547
2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149301
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
2-[(4-butoxy-3-ethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149454
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149425
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
2-[(4-bromothiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570644
2-(3-methoxypropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9154626
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80570031
2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 9149279) is 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid is COc1cc(CNc2nc(C)c(C(=O)O)s2)cc(OC)c1OC.
What is the InChIKey of 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KFVSRZJHDGRXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-8-13(14(18)19)23-15(17-8)16-7-9-5-10(20-2)12(22-4)11(6-9)21-3/h5-6H,7H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).