5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole

C38H40N2S4 — CID 59297174

IUPAC5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1cnc(-c2ncc(-c3sc(-c4ccccc4)cc3CCCCCC)s2)s1
InChIInChI=1S/C38H40N2S4/c1-3-5-7-11-21-29-23-31(27-17-13-9-14-18-27)41-35(29)33-25-39-37(43-33)38-40-26-34(44-38)36-30(22-12-8-6-4-2)24-32(42-36)28-19-15-10-16-20-28/h9-10,13-20,23-26H,3-8,11-12,21-22H2,1-2H3
InChIKeySZCFQIKCBAOXCP-UHFFFAOYSA-N
MW653.02 g/mol
LogP13.30
Rot. Bonds15

About 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole

5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole (PubChem CID 59297174) has the molecular formula C38H40N2S4 and a molecular weight of 653.02 g/mol. Its IUPAC name is 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
PubChem CID59297174
Molecular FormulaC38H40N2S4
Molecular Weight653.02 g/mol
Exact Mass652.21
IUPAC Name5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
SMILESCCCCCCc1cc(-c2ccccc2)sc1-c1cnc(-c2ncc(-c3sc(-c4ccccc4)cc3CCCCCC)s2)s1
InChIInChI=1S/C38H40N2S4/c1-3-5-7-11-21-29-23-31(27-17-13-9-14-18-27)41-35(29)33-25-39-37(43-33)38-40-26-34(44-38)36-30(22-12-8-6-4-2)24-32(42-36)28-19-15-10-16-20-28/h9-10,13-20,23-26H,3-8,11-12,21-22H2,1-2H3
InChIKeySZCFQIKCBAOXCP-UHFFFAOYSA-N
XLogP13.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.02
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The IUPAC name of 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole (CID 59297174) is 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The canonical SMILES for 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole is CCCCCCc1cc(-c2ccccc2)sc1-c1cnc(-c2ncc(-c3sc(-c4ccccc4)cc3CCCCCC)s2)s1.
What is the InChIKey of 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
The InChIKey is SZCFQIKCBAOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2S4/c1-3-5-7-11-21-29-23-31(27-17-13-9-14-18-27)41-35(29)33-25-39-37(43-33)38-40-26-34(44-38)36-30(22-12-8-6-4-2)24-32(42-36)28-19-15-10-16-20-28/h9-10,13-20,23-26H,3-8,11-12,21-22H2,1-2H3.
What are the key properties of 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole?
5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole has a molecular weight of 653.02 g/mol, XLogP of 13.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hexyl-5-phenylthiophen-2-yl)-2-[5-(3-hexyl-5-phenylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 59297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).