3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid

C16H18N2O2S — CID 76936221

IUPAC3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(CN(C)c2ccc(C=CC(=O)O)cc2C)cs1
InChIInChI=1S/C16H18N2O2S/c1-11-8-13(5-7-16(19)20)4-6-15(11)18(3)9-14-10-21-12(2)17-14/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyKOXKEOYCIYIMHK-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.49
Rot. Bonds5

About 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid

3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 76936221) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID76936221
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCc1nc(CN(C)c2ccc(C=CC(=O)O)cc2C)cs1
InChIInChI=1S/C16H18N2O2S/c1-11-8-13(5-7-16(19)20)4-6-15(11)18(3)9-14-10-21-12(2)17-14/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyKOXKEOYCIYIMHK-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
4-amino-N-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzamide
CID 63357356
1-[2-bromo-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]ethanone
CID 114068655
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 76936221) is 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid is Cc1nc(CN(C)c2ccc(C=CC(=O)O)cc2C)cs1.
What is the InChIKey of 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KOXKEOYCIYIMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-8-13(5-7-16(19)20)4-6-15(11)18(3)9-14-10-21-12(2)17-14/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid?
3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).