2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid

C14H15ClN2O2S — CID 166249386

IUPAC2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1c(Cl)cccc1CNCc1nc(CC(=O)O)cs1
InChIInChI=1S/C14H15ClN2O2S/c1-9-10(3-2-4-12(9)15)6-16-7-13-17-11(8-20-13)5-14(18)19/h2-4,8,16H,5-7H2,1H3,(H,18,19)
InChIKeyNZILPESLCOWFPX-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 166249386) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID166249386
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCc1c(Cl)cccc1CNCc1nc(CC(=O)O)cs1
InChIInChI=1S/C14H15ClN2O2S/c1-9-10(3-2-4-12(9)15)6-16-7-13-17-11(8-20-13)5-14(18)19/h2-4,8,16H,5-7H2,1H3,(H,18,19)
InChIKeyNZILPESLCOWFPX-UHFFFAOYSA-N
XLogP3.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(2,3,4-trimethylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 167847700
2-[2-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 94275057
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158127
2-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9153801
2-[2-[(thieno[3,2-b]pyridin-2-ylmethylamino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 167779279
N-[(2-chlorophenyl)methyl]-2-[2-(sulfanylmethyl)-1,3-thiazol-4-yl]acetamide
CID 91525687
2-[2-[2-(ethylamino)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 94256908
N-(3-chloro-2-methylphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386650
2-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148029
2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
2-[2-[1-(2-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 16642297
2-[2-[(3-cyanoanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82124046

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid (CID 166249386) is 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid is Cc1c(Cl)cccc1CNCc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NZILPESLCOWFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-9-10(3-2-4-12(9)15)6-16-7-13-17-11(8-20-13)5-14(18)19/h2-4,8,16H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 310.81 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-chloro-2-methylphenyl)methylamino]methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 166249386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).