5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole

C38H52Cl2N2S2 — CID 153254544

IUPAC5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole
SMILESCCCCCCCCCCCc1ncc(-c2cc3cc(Cl)c(-c4cnc(CCCCCCCCCCC)s4)cc3cc2Cl)s1
InChIInChI=1S/C38H52Cl2N2S2/c1-3-5-7-9-11-13-15-17-19-21-37-41-27-35(43-37)31-23-29-26-34(40)32(24-30(29)25-33(31)39)36-28-42-38(44-36)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyWTZSCGPOAATHKV-UHFFFAOYSA-N
MW671.89 g/mol
LogP14.54
Rot. Bonds22

About 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole

5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole (PubChem CID 153254544) has the molecular formula C38H52Cl2N2S2 and a molecular weight of 671.89 g/mol. Its IUPAC name is 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole
PubChem CID153254544
Molecular FormulaC38H52Cl2N2S2
Molecular Weight671.89 g/mol
Exact Mass670.29
IUPAC Name5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole
SMILESCCCCCCCCCCCc1ncc(-c2cc3cc(Cl)c(-c4cnc(CCCCCCCCCCC)s4)cc3cc2Cl)s1
InChIInChI=1S/C38H52Cl2N2S2/c1-3-5-7-9-11-13-15-17-19-21-37-41-27-35(43-37)31-23-29-26-34(40)32(24-30(29)25-33(31)39)36-28-42-38(44-36)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyWTZSCGPOAATHKV-UHFFFAOYSA-N
XLogP14.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5-methyl-1,3-thiazole
CID 91750864
5-(6-decoxynaphthalen-2-yl)-2-hexyl-1,3-thiazole
CID 23354778
5-bromo-2-undecyl-1,3-thiazole
CID 147585581
1-[6-(2-hexyl-1,3-thiazol-5-yl)naphthalen-2-yl]oxypropyl-trimethylsilane
CID 139606653
2-pentyl-1,3-thiazole-5-carbaldehyde
CID 139349379
6-(2,4-dichlorophenyl)-2-hexylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209454
6,7-dichloro-2-hexylquinoxaline
CID 156775502
5-[4-(3-cyclohexylpropoxy)phenyl]-2-decyl-1,3-thiazole
CID 19375365
4-butyl-2,6-di(docosyl)pyridine
CID 91143668
2,6-diheptyl-4-propylpyridine
CID 91426264
2,5-dichloro-3-hexylpyridine
CID 87077345
4-heptyl-2-[2-[5-[4-heptyl-5-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-5-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 59297179

Frequently Asked Questions

What is the IUPAC name of 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole?
The IUPAC name of 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole (CID 153254544) is 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole.
What is the SMILES notation for 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole?
The canonical SMILES for 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole is CCCCCCCCCCCc1ncc(-c2cc3cc(Cl)c(-c4cnc(CCCCCCCCCCC)s4)cc3cc2Cl)s1.
What is the InChIKey of 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole?
The InChIKey is WTZSCGPOAATHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52Cl2N2S2/c1-3-5-7-9-11-13-15-17-19-21-37-41-27-35(43-37)31-23-29-26-34(40)32(24-30(29)25-33(31)39)36-28-42-38(44-36)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3.
What are the key properties of 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole?
5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole has a molecular weight of 671.89 g/mol, XLogP of 14.54, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,7-dichloro-6-(2-undecyl-1,3-thiazol-5-yl)naphthalen-2-yl]-2-undecyl-1,3-thiazole is sourced from PubChem (CID 153254544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).