phenanthro[1,2-g][1,2]benzothiazole

C19H11NS — CID 162767558

IUPACphenanthro[1,2-g][1,2]benzothiazole
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1cnsc12
InChIInChI=1S/C19H11NS/c1-2-4-14-12(3-1)5-7-16-15(14)9-10-18-17(16)8-6-13-11-20-21-19(13)18/h1-11H
InChIKeyKKVMEGNFLGCUBM-UHFFFAOYSA-N
MW285.37 g/mol
LogP5.76
Rot. Bonds

About phenanthro[1,2-g][1,2]benzothiazole

phenanthro[1,2-g][1,2]benzothiazole (PubChem CID 162767558) has the molecular formula C19H11NS and a molecular weight of 285.37 g/mol. Its IUPAC name is phenanthro[1,2-g][1,2]benzothiazole.

Molecular Properties

Compound Namephenanthro[1,2-g][1,2]benzothiazole
PubChem CID162767558
Molecular FormulaC19H11NS
Molecular Weight285.37 g/mol
Exact Mass285.06
IUPAC Namephenanthro[1,2-g][1,2]benzothiazole
SMILESc1ccc2c(c1)ccc1c2ccc2c1ccc1cnsc12
InChIInChI=1S/C19H11NS/c1-2-4-14-12(3-1)5-7-16-15(14)9-10-18-17(16)8-6-13-11-20-21-19(13)18/h1-11H
InChIKeyKKVMEGNFLGCUBM-UHFFFAOYSA-N
XLogP5.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzo[g][1,2]benzothiazole
CID 12614610
chrysene;iron
CID 157379031
ethene;picene
CID 175286520
naphtho[2,1-e][1,2,3]benzothiadiazole
CID 88532442
naphtho[1,2-h][1,2,3,4]benzotetrathiine
CID 141291373
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
benzo[c]phenanthrene;chrysene
CID 161372898
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
butane;chrysene;ethane
CID 143984277

Frequently Asked Questions

What is the IUPAC name of phenanthro[1,2-g][1,2]benzothiazole?
The IUPAC name of phenanthro[1,2-g][1,2]benzothiazole (CID 162767558) is phenanthro[1,2-g][1,2]benzothiazole.
What is the SMILES notation for phenanthro[1,2-g][1,2]benzothiazole?
The canonical SMILES for phenanthro[1,2-g][1,2]benzothiazole is c1ccc2c(c1)ccc1c2ccc2c1ccc1cnsc12.
What is the InChIKey of phenanthro[1,2-g][1,2]benzothiazole?
The InChIKey is KKVMEGNFLGCUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NS/c1-2-4-14-12(3-1)5-7-16-15(14)9-10-18-17(16)8-6-13-11-20-21-19(13)18/h1-11H.
What are the key properties of phenanthro[1,2-g][1,2]benzothiazole?
phenanthro[1,2-g][1,2]benzothiazole has a molecular weight of 285.37 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthro[1,2-g][1,2]benzothiazole is sourced from PubChem (CID 162767558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).