3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

C11H7Cl3N2O2S — CID 168583957

IUPAC3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H7Cl3N2O2S/c12-7-1-5(10(17)18)2-8(9(7)13)15-3-6-4-16-11(14)19-6/h1-2,4,15H,3H2,(H,17,18)
InChIKeyQPCLRBYTZJOIIF-UHFFFAOYSA-N
MW337.62 g/mol
LogP4.41
Rot. Bonds4

About 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid

3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (PubChem CID 168583957) has the molecular formula C11H7Cl3N2O2S and a molecular weight of 337.62 g/mol. Its IUPAC name is 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
PubChem CID168583957
Molecular FormulaC11H7Cl3N2O2S
Molecular Weight337.62 g/mol
Exact Mass335.93
IUPAC Name3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(Cl)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H7Cl3N2O2S/c12-7-1-5(10(17)18)2-8(9(7)13)15-3-6-4-16-11(14)19-6/h1-2,4,15H,3H2,(H,17,18)
InChIKeyQPCLRBYTZJOIIF-UHFFFAOYSA-N
XLogP4.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzylamino)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579723
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-iodo-2-methoxybenzoic acid
CID 168583321
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxybenzoic acid
CID 168579616
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzene-1,4-diol
CID 168582764

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid (CID 168583957) is 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is O=C(O)c1cc(Cl)c(Cl)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
The InChIKey is QPCLRBYTZJOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O2S/c12-7-1-5(10(17)18)2-8(9(7)13)15-3-6-4-16-11(14)19-6/h1-2,4,15H,3H2,(H,17,18).
What are the key properties of 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid?
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid has a molecular weight of 337.62 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 168583957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).