ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)

C31H37IN2S2 — CID 143420197

IUPACethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)
SMILESCC.CC.Cc1ccc(-c2nccs2)cc1.Cc1ccc(-c2nccs2)cc1.Cc1ccc(I)cc1
InChIInChI=1S/2C10H9NS.C7H7I.2C2H6/c2*1-8-2-4-9(5-3-8)10-11-6-7-12-10;1-6-2-4-7(8)5-3-6;2*1-2/h2*2-7H,1H3;2-5H,1H3;2*1-2H3
InChIKeyAZGRLAHZMTYHKJ-UHFFFAOYSA-N
MW628.69 g/mol
LogP10.89
Rot. Bonds2

About ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)

ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole) (PubChem CID 143420197) has the molecular formula C31H37IN2S2 and a molecular weight of 628.69 g/mol. Its IUPAC name is ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole).

Molecular Properties

Compound Nameethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)
PubChem CID143420197
Molecular FormulaC31H37IN2S2
Molecular Weight628.69 g/mol
Exact Mass628.14
IUPAC Nameethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)
SMILESCC.CC.Cc1ccc(-c2nccs2)cc1.Cc1ccc(-c2nccs2)cc1.Cc1ccc(I)cc1
InChIInChI=1S/2C10H9NS.C7H7I.2C2H6/c2*1-8-2-4-9(5-3-8)10-11-6-7-12-10;1-6-2-4-7(8)5-3-6;2*1-2/h2*2-7H,1H3;2-5H,1H3;2*1-2H3
InChIKeyAZGRLAHZMTYHKJ-UHFFFAOYSA-N
XLogP10.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
azane;4-(1,3-thiazol-2-yl)phenol
CID 175575077
N-methyl-1-[4-(1,3-thiazol-2-yl)phenyl]methanamine
CID 18525747
2-(4-methylsulfinylphenyl)-1,3-thiazole
CID 123855062
N-[(3,5-dimethylphenyl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 60694542
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
N-(4-methylphenyl)-2-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]sulfanylacetamide
CID 27701903
ethane;2-(1,3-thiazol-5-yl)-1,3-thiazole
CID 144537709
2-(4-prop-2-enylphenyl)-1,3-thiazole
CID 91383546
1-iodo-4-methylbenzene;1,3-thiazole
CID 174697034
2,4,6-trimethyl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 84534803
[4-(1,3-thiazol-2-yl)phenoxy]boronic acid
CID 142729083

Frequently Asked Questions

What is the IUPAC name of ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)?
The IUPAC name of ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole) (CID 143420197) is ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole).
What is the SMILES notation for ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)?
The canonical SMILES for ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole) is CC.CC.Cc1ccc(-c2nccs2)cc1.Cc1ccc(-c2nccs2)cc1.Cc1ccc(I)cc1.
What is the InChIKey of ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)?
The InChIKey is AZGRLAHZMTYHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NS.C7H7I.2C2H6/c2*1-8-2-4-9(5-3-8)10-11-6-7-12-10;1-6-2-4-7(8)5-3-6;2*1-2/h2*2-7H,1H3;2-5H,1H3;2*1-2H3.
What are the key properties of ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole)?
ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole) has a molecular weight of 628.69 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-iodo-4-methylbenzene;bis(2-(4-methylphenyl)-1,3-thiazole) is sourced from PubChem (CID 143420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).