1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol

C21H27NS2 — CID 88953160

IUPAC1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol
SMILESC=C1Sc2ccc3ccccc3c2N1C(S)CCCCCCCC
InChIInChI=1S/C21H27NS2/c1-3-4-5-6-7-8-13-20(23)22-16(2)24-19-15-14-17-11-9-10-12-18(17)21(19)22/h9-12,14-15,20,23H,2-8,13H2,1H3
InChIKeyOJMNBUJUVJLSKY-UHFFFAOYSA-N
MW357.59 g/mol
LogP7.23
Rot. Bonds8

About 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol

1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol (PubChem CID 88953160) has the molecular formula C21H27NS2 and a molecular weight of 357.59 g/mol. Its IUPAC name is 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol.

Molecular Properties

Compound Name1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol
PubChem CID88953160
Molecular FormulaC21H27NS2
Molecular Weight357.59 g/mol
Exact Mass357.16
IUPAC Name1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol
SMILESC=C1Sc2ccc3ccccc3c2N1C(S)CCCCCCCC
InChIInChI=1S/C21H27NS2/c1-3-4-5-6-7-8-13-20(23)22-16(2)24-19-15-14-17-11-9-10-12-18(17)21(19)22/h9-12,14-15,20,23H,2-8,13H2,1H3
InChIKeyOJMNBUJUVJLSKY-UHFFFAOYSA-N
XLogP7.23
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.59
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol?
The IUPAC name of 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol (CID 88953160) is 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol.
What is the SMILES notation for 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol?
The canonical SMILES for 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol is C=C1Sc2ccc3ccccc3c2N1C(S)CCCCCCCC.
What is the InChIKey of 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol?
The InChIKey is OJMNBUJUVJLSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NS2/c1-3-4-5-6-7-8-13-20(23)22-16(2)24-19-15-14-17-11-9-10-12-18(17)21(19)22/h9-12,14-15,20,23H,2-8,13H2,1H3.
What are the key properties of 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol?
1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol has a molecular weight of 357.59 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebenzo[e][1,3]benzothiazol-1-yl)nonane-1-thiol is sourced from PubChem (CID 88953160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).