4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole

C29H23N3S2 — CID 70210519

IUPAC4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole
SMILESCc1cccc2c1NC(C=C1C=C(Sc3ccccn3)N(c3ccccc3)c3ccccc31)S2
InChIInChI=1S/C29H23N3S2/c1-20-10-9-15-25-29(20)31-27(33-25)18-21-19-28(34-26-16-7-8-17-30-26)32(22-11-3-2-4-12-22)24-14-6-5-13-23(21)24/h2-19,27,31H,1H3
InChIKeyXGVAKFMDRBAUEX-UHFFFAOYSA-N
MW477.66 g/mol
LogP8.10
Rot. Bonds4

About 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole

4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole (PubChem CID 70210519) has the molecular formula C29H23N3S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole
PubChem CID70210519
Molecular FormulaC29H23N3S2
Molecular Weight477.66 g/mol
Exact Mass477.13
IUPAC Name4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole
SMILESCc1cccc2c1NC(C=C1C=C(Sc3ccccn3)N(c3ccccc3)c3ccccc31)S2
InChIInChI=1S/C29H23N3S2/c1-20-10-9-15-25-29(20)31-27(33-25)18-21-19-28(34-26-16-7-8-17-30-26)32(22-11-3-2-4-12-22)24-14-6-5-13-23(21)24/h2-19,27,31H,1H3
InChIKeyXGVAKFMDRBAUEX-UHFFFAOYSA-N
XLogP8.10
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole (CID 70210519) is 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole is Cc1cccc2c1NC(C=C1C=C(Sc3ccccn3)N(c3ccccc3)c3ccccc31)S2.
What is the InChIKey of 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole?
The InChIKey is XGVAKFMDRBAUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3S2/c1-20-10-9-15-25-29(20)31-27(33-25)18-21-19-28(34-26-16-7-8-17-30-26)32(22-11-3-2-4-12-22)24-14-6-5-13-23(21)24/h2-19,27,31H,1H3.
What are the key properties of 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole?
4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole has a molecular weight of 477.66 g/mol, XLogP of 8.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-phenyl-2-pyridin-2-ylsulfanylquinolin-4-ylidene)methyl]-2,3-dihydro-1,3-benzothiazole is sourced from PubChem (CID 70210519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).