6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole

C19H9ClNS2+ — CID 171456494

IUPAC6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESClc1ccc2sc3cc4sc(C5=CC=[C+]C=C5)nc4cc3c2c1
InChIInChI=1S/C19H9ClNS2/c20-12-6-7-16-13(8-12)14-9-15-18(10-17(14)22-16)23-19(21-15)11-4-2-1-3-5-11/h2-10H/q+1
InChIKeyHZQBYANTKKTUAQ-UHFFFAOYSA-N
MW350.88 g/mol
LogP6.63
Rot. Bonds1

About 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole

6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (PubChem CID 171456494) has the molecular formula C19H9ClNS2+ and a molecular weight of 350.88 g/mol. Its IUPAC name is 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
PubChem CID171456494
Molecular FormulaC19H9ClNS2+
Molecular Weight350.88 g/mol
Exact Mass349.99
IUPAC Name6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
SMILESClc1ccc2sc3cc4sc(C5=CC=[C+]C=C5)nc4cc3c2c1
InChIInChI=1S/C19H9ClNS2/c20-12-6-7-16-13(8-12)14-9-15-18(10-17(14)22-16)23-19(21-15)11-4-2-1-3-5-11/h2-10H/q+1
InChIKeyHZQBYANTKKTUAQ-UHFFFAOYSA-N
XLogP6.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.88
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456332
6,16-dichloro-5,11,17-trithia-7,15-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
CID 139356971
4-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 135600436
2,6-dichloro-4-(5-chloro-1,3-benzothiazol-2-yl)aniline
CID 82830212
3-chloro-9-phenylnaphtho[2,1-f][1,3]benzothiazole
CID 162691768
5-chloro-2-(2-methylphenyl)-1,3-benzothiazole
CID 135074846
7-chlorodibenzothiophen-2-amine
CID 21439881
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
3-(5-chloro-1,3-benzothiazol-2-yl)phenol
CID 43087846
4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 58828192
5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
CID 54924634
2,8,11-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502530

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The IUPAC name of 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole (CID 171456494) is 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole.
What is the SMILES notation for 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The canonical SMILES for 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is Clc1ccc2sc3cc4sc(C5=CC=[C+]C=C5)nc4cc3c2c1.
What is the InChIKey of 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
The InChIKey is HZQBYANTKKTUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClNS2/c20-12-6-7-16-13(8-12)14-9-15-18(10-17(14)22-16)23-19(21-15)11-4-2-1-3-5-11/h2-10H/q+1.
What are the key properties of 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole?
6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole has a molecular weight of 350.88 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole is sourced from PubChem (CID 171456494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).