[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium

C23H17Cl2N2O3S+ — CID 144556950

IUPAC[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
SMILESCO[NH2+]c1ccccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C23H16Cl2N2O3S/c1-30-27-20-5-3-2-4-16(20)15-8-6-14(10-17(15)23(28)29)22-26-21(12-31-22)13-7-9-18(24)19(25)11-13/h2-12,27H,1H3,(H,28,29)/p+1
InChIKeyNRDNHHUEXVNDEL-UHFFFAOYSA-O
MW472.37 g/mol
LogP5.91
Rot. Bonds6

About [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium

[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium (PubChem CID 144556950) has the molecular formula C23H17Cl2N2O3S+ and a molecular weight of 472.37 g/mol. Its IUPAC name is [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium.

Molecular Properties

Compound Name[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
PubChem CID144556950
Molecular FormulaC23H17Cl2N2O3S+
Molecular Weight472.37 g/mol
Exact Mass471.03
IUPAC Name[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
SMILESCO[NH2+]c1ccccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O
InChIInChI=1S/C23H16Cl2N2O3S/c1-30-27-20-5-3-2-4-16(20)15-8-6-14(10-17(15)23(28)29)22-26-21(12-31-22)13-7-9-18(24)19(25)11-13/h2-12,27H,1H3,(H,28,29)/p+1
InChIKeyNRDNHHUEXVNDEL-UHFFFAOYSA-O
XLogP5.91
TPSA76.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-carboxy-4-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556976
2-(2-chloro-5-methoxyphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679847
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 158579784
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 159478039
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679856
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-fluorophenyl)benzoic acid;methyl 2-bromo-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 161031549
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
2-[2,4-bis(trifluoromethyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679866
[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium
CID 144556951
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794

Frequently Asked Questions

What is the IUPAC name of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium?
The IUPAC name of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium (CID 144556950) is [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium.
What is the SMILES notation for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium?
The canonical SMILES for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium is CO[NH2+]c1ccccc1-c1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1C(=O)O.
What is the InChIKey of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium?
The InChIKey is NRDNHHUEXVNDEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16Cl2N2O3S/c1-30-27-20-5-3-2-4-16(20)15-8-6-14(10-17(15)23(28)29)22-26-21(12-31-22)13-7-9-18(24)19(25)11-13/h2-12,27H,1H3,(H,28,29)/p+1.
What are the key properties of [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium?
[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium has a molecular weight of 472.37 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium is sourced from PubChem (CID 144556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).