2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium

C27H19N2OS+ — CID 166570575

IUPAC2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1n2c(c[n+]1C)sc1ccccc12
InChIInChI=1S/C27H19N2OS/c1-16-11-13-20-19-14-12-17-7-3-4-8-18(17)25(19)30-26(20)24(16)27-28(2)15-23-29(27)21-9-5-6-10-22(21)31-23/h3-15H,1-2H3/q+1
InChIKeyKFNFURDMIMSNEP-UHFFFAOYSA-N
MW419.53 g/mol
LogP7.01
Rot. Bonds1

About 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium

2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium (PubChem CID 166570575) has the molecular formula C27H19N2OS+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium.

Molecular Properties

Compound Name2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
PubChem CID166570575
Molecular FormulaC27H19N2OS+
Molecular Weight419.53 g/mol
Exact Mass419.12
IUPAC Name2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
SMILESCc1ccc2c(oc3c4ccccc4ccc23)c1-c1n2c(c[n+]1C)sc1ccccc12
InChIInChI=1S/C27H19N2OS/c1-16-11-13-20-19-14-12-17-7-3-4-8-18(17)25(19)30-26(20)24(16)27-28(2)15-23-29(27)21-9-5-6-10-22(21)31-23/h3-15H,1-2H3/q+1
InChIKeyKFNFURDMIMSNEP-UHFFFAOYSA-N
XLogP7.01
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570692
2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570732
2-methyl-1-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)imidazo[5,1-b][1,3]benzoxazol-2-ium
CID 166570631
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazole
CID 170111816
7-methyl-8-(4-methyl-7-oxa-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 166570725
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The IUPAC name of 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium (CID 166570575) is 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium.
What is the SMILES notation for 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The canonical SMILES for 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium is Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1n2c(c[n+]1C)sc1ccccc12.
What is the InChIKey of 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The InChIKey is KFNFURDMIMSNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N2OS/c1-16-11-13-20-19-14-12-17-7-3-4-8-18(17)25(19)30-26(20)24(16)27-28(2)15-23-29(27)21-9-5-6-10-22(21)31-23/h3-15H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium has a molecular weight of 419.53 g/mol, XLogP of 7.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium is sourced from PubChem (CID 166570575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).