2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole

C42H33FN8S2 — CID 166882889

IUPAC2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
SMILESFc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1
InChIInChI=1S/C42H33FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-12,14,18-24,31H,1-2,13,15-17,25H2
InChIKeyNVZBTLNMERMQEC-UHFFFAOYSA-N
MW732.91 g/mol
LogP9.89
Rot. Bonds7

About 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole

2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole (PubChem CID 166882889) has the molecular formula C42H33FN8S2 and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
PubChem CID166882889
Molecular FormulaC42H33FN8S2
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole
SMILESFc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1
InChIInChI=1S/C42H33FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-12,14,18-24,31H,1-2,13,15-17,25H2
InChIKeyNVZBTLNMERMQEC-UHFFFAOYSA-N
XLogP9.89
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The IUPAC name of 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole (CID 166882889) is 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The canonical SMILES for 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole is Fc1c(-c2ccc3sc(-c4ccc(N5CCCC5)nc4)nc3c2)cncc1C1CCN(c2ccc(-c3nc4cc(-c5cccnc5)ccc4s3)cn2)C1.
What is the InChIKey of 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
The InChIKey is NVZBTLNMERMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33FN8S2/c43-40-32(27-6-10-37-35(19-27)49-42(53-37)29-7-11-38(46-21-29)50-15-1-2-16-50)23-45-24-33(40)31-13-17-51(25-31)39-12-8-30(22-47-39)41-48-34-18-26(5-9-36(34)52-41)28-4-3-14-44-20-28/h3-12,14,18-24,31H,1-2,13,15-17,25H2.
What are the key properties of 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole?
2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole has a molecular weight of 732.91 g/mol, XLogP of 9.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[4-fluoro-5-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-5-yl]-3-pyridinyl]pyrrolidin-1-yl]-3-pyridinyl]-5-pyridin-3-yl-1,3-benzothiazole is sourced from PubChem (CID 166882889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).