2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde

C27H42N2O2S — CID 137409231

IUPAC2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(OC)cc2)c(C=O)s1
InChIInChI=1S/C27H42N2O2S/c1-6-10-12-21(8-3)18-29(19-22(9-4)13-11-7-2)27-28-26(25(20-30)32-27)23-14-16-24(31-5)17-15-23/h14-17,20-22H,6-13,18-19H2,1-5H3
InChIKeySFDUFTLLZXCUNC-UHFFFAOYSA-N
MW458.71 g/mol
LogP7.87
Rot. Bonds16

About 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde

2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 137409231) has the molecular formula C27H42N2O2S and a molecular weight of 458.71 g/mol. Its IUPAC name is 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
PubChem CID137409231
Molecular FormulaC27H42N2O2S
Molecular Weight458.71 g/mol
Exact Mass458.30
IUPAC Name2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(OC)cc2)c(C=O)s1
InChIInChI=1S/C27H42N2O2S/c1-6-10-12-21(8-3)18-29(19-22(9-4)13-11-7-2)27-28-26(25(20-30)32-27)23-14-16-24(31-5)17-15-23/h14-17,20-22H,6-13,18-19H2,1-5H3
InChIKeySFDUFTLLZXCUNC-UHFFFAOYSA-N
XLogP7.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde (CID 137409231) is 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde is CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2ccc(OC)cc2)c(C=O)s1.
What is the InChIKey of 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SFDUFTLLZXCUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2S/c1-6-10-12-21(8-3)18-29(19-22(9-4)13-11-7-2)27-28-26(25(20-30)32-27)23-14-16-24(31-5)17-15-23/h14-17,20-22H,6-13,18-19H2,1-5H3.
What are the key properties of 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde?
2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 458.71 g/mol, XLogP of 7.87, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-ethylhexyl)amino]-4-(4-methoxyphenyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 137409231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).