4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol

C38H37F2NOS2 — CID 145379674

IUPAC4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CC=C(O)CC5)cc4F)c4csnc34)s2)c(F)c1
InChIInChI=1S/C38H37F2NOS2/c1-3-5-6-24(4-2)7-8-25-9-15-31(34(39)21-25)36-19-20-37(44-36)32-18-17-29(33-23-43-41-38(32)33)30-16-12-27(22-35(30)40)26-10-13-28(42)14-11-26/h9-10,12-13,15-24,42H,3-8,11,14H2,1-2H3
InChIKeyYHMYYBUPWZCMMN-UHFFFAOYSA-N
MW625.85 g/mol
LogP12.41
Rot. Bonds11

About 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol

4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol (PubChem CID 145379674) has the molecular formula C38H37F2NOS2 and a molecular weight of 625.85 g/mol. Its IUPAC name is 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
PubChem CID145379674
Molecular FormulaC38H37F2NOS2
Molecular Weight625.85 g/mol
Exact Mass625.23
IUPAC Name4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CC=C(O)CC5)cc4F)c4csnc34)s2)c(F)c1
InChIInChI=1S/C38H37F2NOS2/c1-3-5-6-24(4-2)7-8-25-9-15-31(34(39)21-25)36-19-20-37(44-36)32-18-17-29(33-23-43-41-38(32)33)30-16-12-27(22-35(30)40)26-10-13-28(42)14-11-26/h9-10,12-13,15-24,42H,3-8,11,14H2,1-2H3
InChIKeyYHMYYBUPWZCMMN-UHFFFAOYSA-N
XLogP12.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol?
The IUPAC name of 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol (CID 145379674) is 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(C5=CC=C(O)CC5)cc4F)c4csnc34)s2)c(F)c1.
What is the InChIKey of 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol?
The InChIKey is YHMYYBUPWZCMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2NOS2/c1-3-5-6-24(4-2)7-8-25-9-15-31(34(39)21-25)36-19-20-37(44-36)32-18-17-29(33-23-43-41-38(32)33)30-16-12-27(22-35(30)40)26-10-13-28(42)14-11-26/h9-10,12-13,15-24,42H,3-8,11,14H2,1-2H3.
What are the key properties of 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol?
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol has a molecular weight of 625.85 g/mol, XLogP of 12.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 145379674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).