2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid

C16H20N2O2S2 — CID 69244017

IUPAC2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid
SMILESCc1nc(CNCc2ccc(SC(C)(C)C(=O)O)cc2)cs1
InChIInChI=1S/C16H20N2O2S2/c1-11-18-13(10-21-11)9-17-8-12-4-6-14(7-5-12)22-16(2,3)15(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20)
InChIKeyYTXWKKWEOJMVIC-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.70
Rot. Bonds7

About 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid (PubChem CID 69244017) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid
PubChem CID69244017
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid
SMILESCc1nc(CNCc2ccc(SC(C)(C)C(=O)O)cc2)cs1
InChIInChI=1S/C16H20N2O2S2/c1-11-18-13(10-21-11)9-17-8-12-4-6-14(7-5-12)22-16(2,3)15(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20)
InChIKeyYTXWKKWEOJMVIC-UHFFFAOYSA-N
XLogP3.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid with MolForge

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Related Compounds

1-(4-iodophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65479206
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
1-(4-cyclopropylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79978863
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 79361912
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
N,2,2-trimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115748996
3-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,3-diamine
CID 64677704
[4-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]phenyl]methanol
CID 106044942
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
(Z)-2,3-dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobut-2-enoic acid
CID 55169840
1-(5-tert-butylthiophen-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 81498908

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid (CID 69244017) is 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid is Cc1nc(CNCc2ccc(SC(C)(C)C(=O)O)cc2)cs1.
What is the InChIKey of 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid?
The InChIKey is YTXWKKWEOJMVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11-18-13(10-21-11)9-17-8-12-4-6-14(7-5-12)22-16(2,3)15(19)20/h4-7,10,17H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid has a molecular weight of 336.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 69244017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).