4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile

C32H52N2S2 — CID 90250217

IUPAC4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile
SMILESCCCCCCCCCCCCc1ccsc1-c1nc(CCCCCCCCCCCC)c(C#N)s1
InChIInChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-35-31(28)32-34-29(30(27-33)36-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyJUFPBKGKGXDUIE-UHFFFAOYSA-N
MW528.92 g/mol
LogP11.67
Rot. Bonds23

About 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile

4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 90250217) has the molecular formula C32H52N2S2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile
PubChem CID90250217
Molecular FormulaC32H52N2S2
Molecular Weight528.92 g/mol
Exact Mass528.36
IUPAC Name4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile
SMILESCCCCCCCCCCCCc1ccsc1-c1nc(CCCCCCCCCCCC)c(C#N)s1
InChIInChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-35-31(28)32-34-29(30(27-33)36-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyJUFPBKGKGXDUIE-UHFFFAOYSA-N
XLogP11.67
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 511.67
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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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile (CID 90250217) is 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile is CCCCCCCCCCCCc1ccsc1-c1nc(CCCCCCCCCCCC)c(C#N)s1.
What is the InChIKey of 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is JUFPBKGKGXDUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-35-31(28)32-34-29(30(27-33)36-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile?
4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 528.92 g/mol, XLogP of 11.67, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-(3-dodecylthiophen-2-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).