N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide

C33H23N3O2S — CID 118710020

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)cc(-c2cccc3ccccc23)c1-c1ccco1)Nc1nc2ccccc2s1
InChIInChI=1S/C33H23N3O2S/c37-31(35-33-34-27-16-6-7-18-30(27)39-33)21-36-28(23-11-2-1-3-12-23)20-26(32(36)29-17-9-19-38-29)25-15-8-13-22-10-4-5-14-24(22)25/h1-20H,21H2,(H,34,35,37)
InChIKeyOZQGYJDVBLETDY-UHFFFAOYSA-N
MW525.63 g/mol
LogP8.48
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide (PubChem CID 118710020) has the molecular formula C33H23N3O2S and a molecular weight of 525.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide
PubChem CID118710020
Molecular FormulaC33H23N3O2S
Molecular Weight525.63 g/mol
Exact Mass525.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)cc(-c2cccc3ccccc23)c1-c1ccco1)Nc1nc2ccccc2s1
InChIInChI=1S/C33H23N3O2S/c37-31(35-33-34-27-16-6-7-18-30(27)39-33)21-36-28(23-11-2-1-3-12-23)20-26(32(36)29-17-9-19-38-29)25-15-8-13-22-10-4-5-14-24(22)25/h1-20H,21H2,(H,34,35,37)
InChIKeyOZQGYJDVBLETDY-UHFFFAOYSA-N
XLogP8.48
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide (CID 118710020) is N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide is O=C(Cn1c(-c2ccccc2)cc(-c2cccc3ccccc23)c1-c1ccco1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide?
The InChIKey is OZQGYJDVBLETDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O2S/c37-31(35-33-34-27-16-6-7-18-30(27)39-33)21-36-28(23-11-2-1-3-12-23)20-26(32(36)29-17-9-19-38-29)25-15-8-13-22-10-4-5-14-24(22)25/h1-20H,21H2,(H,34,35,37).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide has a molecular weight of 525.63 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-(furan-2-yl)-3-naphthalen-1-yl-5-phenylpyrrol-1-yl]acetamide is sourced from PubChem (CID 118710020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).