3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

C11H9ClN2O2S — CID 168580143

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H9ClN2O2S/c12-11-14-6-9(17-11)5-13-8-3-1-2-7(4-8)10(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyYOYFRYVWLJFSBH-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.11
Rot. Bonds4

About 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 168580143) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID168580143
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H9ClN2O2S/c12-11-14-6-9(17-11)5-13-8-3-1-2-7(4-8)10(15)16/h1-4,6,13H,5H2,(H,15,16)
InChIKeyYOYFRYVWLJFSBH-UHFFFAOYSA-N
XLogP3.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(3-methoxyphenyl)benzamide
CID 168579725
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzamide
CID 54868850
N-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-3-methylbenzamide
CID 168582686
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
CID 168581415
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
[5-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]furan-2-yl]methanol
CID 168582662
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 168580143) is 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is O=C(O)c1cccc(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is YOYFRYVWLJFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-11-14-6-9(17-11)5-13-8-3-1-2-7(4-8)10(15)16/h1-4,6,13H,5H2,(H,15,16).
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 268.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 168580143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).