3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride

C18H15Cl3N2OS — CID 45124282

IUPAC3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride
SMILESC=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1cccc(O)c1.Cl
InChIInChI=1S/C18H14Cl2N2OS.ClH/c1-2-8-22-17(15-7-6-12(19)9-16(15)20)11-24-18(22)21-13-4-3-5-14(23)10-13;/h2-7,9-11,23H,1,8H2;1H/b21-18-;
InChIKeyDXWUWGKNGFBAHV-WIPIHYDQSA-N
MW413.76 g/mol
LogP6.07
Rot. Bonds4

About 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride

3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride (PubChem CID 45124282) has the molecular formula C18H15Cl3N2OS and a molecular weight of 413.76 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride
PubChem CID45124282
Molecular FormulaC18H15Cl3N2OS
Molecular Weight413.76 g/mol
Exact Mass412.00
IUPAC Name3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride
SMILESC=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1cccc(O)c1.Cl
InChIInChI=1S/C18H14Cl2N2OS.ClH/c1-2-8-22-17(15-7-6-12(19)9-16(15)20)11-24-18(22)21-13-4-3-5-14(23)10-13;/h2-7,9-11,23H,1,8H2;1H/b21-18-;
InChIKeyDXWUWGKNGFBAHV-WIPIHYDQSA-N
XLogP6.07
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.76
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride (CID 45124282) is 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride is C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1cccc(O)c1.Cl.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride?
The InChIKey is DXWUWGKNGFBAHV-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H14Cl2N2OS.ClH/c1-2-8-22-17(15-7-6-12(19)9-16(15)20)11-24-18(22)21-13-4-3-5-14(23)10-13;/h2-7,9-11,23H,1,8H2;1H/b21-18-;.
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride?
3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride has a molecular weight of 413.76 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenol;hydrochloride is sourced from PubChem (CID 45124282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).