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

C19H17Cl3N2S — CID 45125414

IUPAC4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc(C)c1.[Cl-]
InChIInChI=1S/C19H16Cl2N2S.ClH/c1-3-9-23-18(16-8-7-14(20)11-17(16)21)12-24-19(23)22-15-6-4-5-13(2)10-15;/h3-8,10-12H,1,9H2,2H3;1H
InChIKeyPVPRUANJKPYIAQ-UHFFFAOYSA-N
MW411.79 g/mol
LogP3.25
Rot. Bonds5

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

4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride (PubChem CID 45125414) has the molecular formula C19H17Cl3N2S and a molecular weight of 411.79 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
PubChem CID45125414
Molecular FormulaC19H17Cl3N2S
Molecular Weight411.79 g/mol
Exact Mass410.02
IUPAC Name4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc(C)c1.[Cl-]
InChIInChI=1S/C19H16Cl2N2S.ClH/c1-3-9-23-18(16-8-7-14(20)11-17(16)21)12-24-19(23)22-15-6-4-5-13(2)10-15;/h3-8,10-12H,1,9H2,2H3;1H
InChIKeyPVPRUANJKPYIAQ-UHFFFAOYSA-N
XLogP3.25
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', '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-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride
CID 45125417
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
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 8964545
N-[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 16755340
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
1-N,3-N-bis[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 11296283
4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125440
1-chloro-4-ethenylbenzene;1-ethenyl-3-methylbenzene
CID 158114303
4-(2,4-dichlorophenyl)-N-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 1340336
N-ethenyl-3-methylaniline
CID 69480469

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride (CID 45125414) is 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride is C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1cccc(C)c1.[Cl-].
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
The InChIKey is PVPRUANJKPYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2S.ClH/c1-3-9-23-18(16-8-7-14(20)11-17(16)21)12-24-19(23)22-15-6-4-5-13(2)10-15;/h3-8,10-12H,1,9H2,2H3;1H.
What are the key properties of 4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride?
4-(2,4-dichlorophenyl)-N-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride has a molecular weight of 411.79 g/mol, XLogP of 3.25, 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-(3-methylphenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine chloride is sourced from PubChem (CID 45125414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).