4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride

C22H17Cl3N2S — CID 45125417

IUPAC4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C22H16Cl2N2S.ClH/c1-2-12-26-21(18-11-10-16(23)13-19(18)24)14-27-22(26)25-20-9-5-7-15-6-3-4-8-17(15)20;/h2-11,13-14H,1,12H2;1H
InChIKeyOBYZIRMFZBXYMU-UHFFFAOYSA-N
MW447.82 g/mol
LogP4.10
Rot. Bonds5

About 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride

4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 45125417) has the molecular formula C22H17Cl3N2S and a molecular weight of 447.82 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
PubChem CID45125417
Molecular FormulaC22H17Cl3N2S
Molecular Weight447.82 g/mol
Exact Mass446.02
IUPAC Name4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc2ccccc12.[Cl-]
InChIInChI=1S/C22H16Cl2N2S.ClH/c1-2-12-26-21(18-11-10-16(23)13-19(18)24)14-27-22(26)25-20-9-5-7-15-6-3-4-8-17(15)20;/h2-11,13-14H,1,12H2;1H
InChIKeyOBYZIRMFZBXYMU-UHFFFAOYSA-N
XLogP4.10
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'thiazole_amine_D(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
CID 45125414
N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide
CID 3340964
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125415
N-[2-(2,4-dichlorophenyl)ethyl]-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
CID 5205911
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526
2,4-dichloro-N-naphthalen-1-ylbenzenesulfonamide
CID 70133318
2-(2,5-dichlorophenoxy)-N-naphthalen-1-ylacetamide
CID 19167989
2,4-dichloro-N-(2-naphthalen-1-ylethyl)aniline
CID 54795871
N-(2,5-diphenylphenyl)naphthalen-1-amine
CID 174398533
N-(2-chlorophenyl)-4-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-amine
CID 2745528
1-chloro-N-naphthalen-1-ylnaphthalen-2-amine
CID 155635365
N-(5-chloro-2,3-dihydro-1H-inden-2-yl)naphthalen-1-amine
CID 115348592

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride (CID 45125417) is 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride is C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc2ccccc12.[Cl-].
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is OBYZIRMFZBXYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2S.ClH/c1-2-12-26-21(18-11-10-16(23)13-19(18)24)14-27-22(26)25-20-9-5-7-15-6-3-4-8-17(15)20;/h2-11,13-14H,1,12H2;1H.
What are the key properties of 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 447.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 45125417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).