tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate

C29H36N2O3S4 — CID 90145306

IUPACtetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(C)=O)nc2s1
InChIInChI=1S/C29H36N2O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-29(33)22-16-19-36-24(22)26-31-28-27(38-26)30-25(37-28)23-21(20(2)32)15-18-35-23/h15-16,18-19H,3-14,17H2,1-2H3
InChIKeyNZSGRQVAICARFN-UHFFFAOYSA-N
MW588.89 g/mol
LogP10.27
Rot. Bonds17

About tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate

tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate (PubChem CID 90145306) has the molecular formula C29H36N2O3S4 and a molecular weight of 588.89 g/mol. Its IUPAC name is tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Nametetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
PubChem CID90145306
Molecular FormulaC29H36N2O3S4
Molecular Weight588.89 g/mol
Exact Mass588.16
IUPAC Nametetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(C)=O)nc2s1
InChIInChI=1S/C29H36N2O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-29(33)22-16-19-36-24(22)26-31-28-27(38-26)30-25(37-28)23-21(20(2)32)15-18-35-23/h15-16,18-19H,3-14,17H2,1-2H3
InChIKeyNZSGRQVAICARFN-UHFFFAOYSA-N
XLogP10.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.89
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The IUPAC name of tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate (CID 90145306) is tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate.
What is the SMILES notation for tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The canonical SMILES for tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate is CCCCCCCCCCCCCCOC(=O)c1ccsc1-c1nc2sc(-c3sccc3C(C)=O)nc2s1.
What is the InChIKey of tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
The InChIKey is NZSGRQVAICARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-34-29(33)22-16-19-36-24(22)26-31-28-27(38-26)30-25(37-28)23-21(20(2)32)15-18-35-23/h15-16,18-19H,3-14,17H2,1-2H3.
What are the key properties of tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate?
tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate has a molecular weight of 588.89 g/mol, XLogP of 10.27, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-(3-acetylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophene-3-carboxylate is sourced from PubChem (CID 90145306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).