1,3-benzothiazole;1,2,3,4-tetrahydrochrysene

C25H21NS — CID 174462894

IUPAC1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2scnc2c1
InChIInChI=1S/C18H16.C7H5NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-7-6(3-1)8-5-9-7/h1,3,5,7,9-12H,2,4,6,8H2;1-5H
InChIKeyFRAWETFZFGETKO-UHFFFAOYSA-N
MW367.52 g/mol
LogP7.17
Rot. Bonds

About 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene

1,3-benzothiazole;1,2,3,4-tetrahydrochrysene (PubChem CID 174462894) has the molecular formula C25H21NS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
PubChem CID174462894
Molecular FormulaC25H21NS
Molecular Weight367.52 g/mol
Exact Mass367.14
IUPAC Name1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2scnc2c1
InChIInChI=1S/C18H16.C7H5NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-7-6(3-1)8-5-9-7/h1,3,5,7,9-12H,2,4,6,8H2;1-5H
InChIKeyFRAWETFZFGETKO-UHFFFAOYSA-N
XLogP7.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 57.17
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

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benzene;methane;1,2,3,4-tetrahydrochrysene
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ethene;1,2,3,4-tetrahydrochrysene;thiophene
CID 174759150
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CID 174652377
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
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CID 174283685

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene (CID 174462894) is 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene is c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene?
The InChIKey is FRAWETFZFGETKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C7H5NS/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-7-6(3-1)8-5-9-7/h1,3,5,7,9-12H,2,4,6,8H2;1-5H.
What are the key properties of 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene?
1,3-benzothiazole;1,2,3,4-tetrahydrochrysene has a molecular weight of 367.52 g/mol, XLogP of 7.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174462894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).