2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol

C17H14ClIN2OS — CID 1037719

IUPAC2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol
SMILESOCCn1c(-c2ccc(I)cc2)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C17H14ClIN2OS/c18-13-2-1-3-15(10-13)20-17-21(8-9-22)16(11-23-17)12-4-6-14(19)7-5-12/h1-7,10-11,22H,8-9H2/b20-17-
InChIKeyHWCMBMRMZOSVRY-JZJYNLBNSA-N
MW456.74 g/mol
LogP4.70
Rot. Bonds4

About 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol

2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol (PubChem CID 1037719) has the molecular formula C17H14ClIN2OS and a molecular weight of 456.74 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol
PubChem CID1037719
Molecular FormulaC17H14ClIN2OS
Molecular Weight456.74 g/mol
Exact Mass455.96
IUPAC Name2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol
SMILESOCCn1c(-c2ccc(I)cc2)cs/c1=N\c1cccc(Cl)c1
InChIInChI=1S/C17H14ClIN2OS/c18-13-2-1-3-15(10-13)20-17-21(8-9-22)16(11-23-17)12-4-6-14(19)7-5-12/h1-7,10-11,22H,8-9H2/b20-17-
InChIKeyHWCMBMRMZOSVRY-JZJYNLBNSA-N
XLogP4.70
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol?
The IUPAC name of 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol (CID 1037719) is 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol?
The canonical SMILES for 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol is OCCn1c(-c2ccc(I)cc2)cs/c1=N\c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol?
The InChIKey is HWCMBMRMZOSVRY-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H14ClIN2OS/c18-13-2-1-3-15(10-13)20-17-21(8-9-22)16(11-23-17)12-4-6-14(19)7-5-12/h1-7,10-11,22H,8-9H2/b20-17-.
What are the key properties of 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol?
2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol has a molecular weight of 456.74 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)imino-4-(4-iodophenyl)-1,3-thiazol-3-yl]ethanol is sourced from PubChem (CID 1037719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).