2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole

C20H16N2S2 — CID 3006709

IUPAC2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESc1ccc2c(c1)NC(c1ccc(C3Nc4ccccc4S3)cc1)S2
InChIInChI=1S/C20H16N2S2/c1-3-7-17-15(5-1)21-19(23-17)13-9-11-14(12-10-13)20-22-16-6-2-4-8-18(16)24-20/h1-12,19-22H
InChIKeyUNTZRSQVLDHWTL-UHFFFAOYSA-N
MW348.50 g/mol
LogP6.12
Rot. Bonds2

About 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole

2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 3006709) has the molecular formula C20H16N2S2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID3006709
Molecular FormulaC20H16N2S2
Molecular Weight348.50 g/mol
Exact Mass348.08
IUPAC Name2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole
SMILESc1ccc2c(c1)NC(c1ccc(C3Nc4ccccc4S3)cc1)S2
InChIInChI=1S/C20H16N2S2/c1-3-7-17-15(5-1)21-19(23-17)13-9-11-14(12-10-13)20-22-16-6-2-4-8-18(16)24-20/h1-12,19-22H
InChIKeyUNTZRSQVLDHWTL-UHFFFAOYSA-N
XLogP6.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole (CID 3006709) is 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole is c1ccc2c(c1)NC(c1ccc(C3Nc4ccccc4S3)cc1)S2.
What is the InChIKey of 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is UNTZRSQVLDHWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S2/c1-3-7-17-15(5-1)21-19(23-17)13-9-11-14(12-10-13)20-22-16-6-2-4-8-18(16)24-20/h1-12,19-22H.
What are the key properties of 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole?
2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 348.50 g/mol, XLogP of 6.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,3-benzothiazol-2-yl)phenyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 3006709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).