2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole

C21H15N3S2 — CID 5045407

IUPAC2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole
SMILESCn1cccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C21H15N3S2/c1-24-12-6-7-14(24)13-15(20-22-16-8-2-4-10-18(16)25-20)21-23-17-9-3-5-11-19(17)26-21/h2-13H,1H3
InChIKeyYZEGQJSPXSYWNC-UHFFFAOYSA-N
MW373.51 g/mol
LogP5.83
Rot. Bonds3

About 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole

2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole (PubChem CID 5045407) has the molecular formula C21H15N3S2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole
PubChem CID5045407
Molecular FormulaC21H15N3S2
Molecular Weight373.51 g/mol
Exact Mass373.07
IUPAC Name2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole
SMILESCn1cccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C21H15N3S2/c1-24-12-6-7-14(24)13-15(20-22-16-8-2-4-10-18(16)25-20)21-23-17-9-3-5-11-19(17)26-21/h2-13H,1H3
InChIKeyYZEGQJSPXSYWNC-UHFFFAOYSA-N
XLogP5.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole (CID 5045407) is 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole is Cn1cccc1C=C(c1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is YZEGQJSPXSYWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S2/c1-24-12-6-7-14(24)13-15(20-22-16-8-2-4-10-18(16)25-20)21-23-17-9-3-5-11-19(17)26-21/h2-13H,1H3.
What are the key properties of 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole?
2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 373.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzothiazol-2-yl)-2-(1-methylpyrrol-2-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 5045407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).