2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole

C25H20N3OS+ — CID 91291264

IUPAC2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESCN1c2ccc(-c3nc4ccccc4o3)cc2SC1c1cc[n+](C)c2ccccc12
InChIInChI=1S/C25H20N3OS/c1-27-14-13-18(17-7-3-5-9-20(17)27)25-28(2)21-12-11-16(15-23(21)30-25)24-26-19-8-4-6-10-22(19)29-24/h3-15,25H,1-2H3/q+1
InChIKeyJNNBWQJJASLYBV-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.71
Rot. Bonds2

About 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole

2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole (PubChem CID 91291264) has the molecular formula C25H20N3OS+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole
PubChem CID91291264
Molecular FormulaC25H20N3OS+
Molecular Weight410.52 g/mol
Exact Mass410.13
IUPAC Name2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESCN1c2ccc(-c3nc4ccccc4o3)cc2SC1c1cc[n+](C)c2ccccc12
InChIInChI=1S/C25H20N3OS/c1-27-14-13-18(17-7-3-5-9-20(17)27)25-28(2)21-12-11-16(15-23(21)30-25)24-26-19-8-4-6-10-22(19)29-24/h3-15,25H,1-2H3/q+1
InChIKeyJNNBWQJJASLYBV-UHFFFAOYSA-N
XLogP5.71
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-(4-Methylquinolin-6-yl)-1,3-benzoxazole
CID 2421435
6-[5-(1,3-Benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78319932
Dimethyl-[2-(7-oxa-5-aza-benzo[c]fluoren-6-ylsulfanyl)-ethyl]-amine
CID 10336267
2-(1,3-Benzothiazol-6-yl)-1,3-benzoxazole
CID 21959451
5-Ethylsulfonyl-2-quinolin-6-yl-1,3-benzoxazole
CID 25212337
2-[4-[4-(Thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzoxazole
CID 71624882
5-Ethylsulfonyl-2-quinolin-3-yl-1,3-benzoxazole
CID 53238598
2-[(1-Benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
CID 15535640
3-Benzooxazol-2-ylquinoline
CID 12513785
1,3-Bis(2-(quinolin-6-yl)benzo[d]oxazol-5-yl)benzene
CID 86724828
2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
CID 102131298
Methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate
CID 20770834

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole (CID 91291264) is 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole is CN1c2ccc(-c3nc4ccccc4o3)cc2SC1c1cc[n+](C)c2ccccc12.
What is the InChIKey of 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
The InChIKey is JNNBWQJJASLYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N3OS/c1-27-14-13-18(17-7-3-5-9-20(17)27)25-28(2)21-12-11-16(15-23(21)30-25)24-26-19-8-4-6-10-22(19)29-24/h3-15,25H,1-2H3/q+1.
What are the key properties of 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole?
2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole has a molecular weight of 410.52 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 91291264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).