1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol

C27H23FN4S2 — CID 155070788

IUPAC1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol
SMILESC=C(C)c1ncc(-c2ccc(-c3cc4ccc5c(c4s3)CCc3[nH]c(C(C)S)nc3-5)cc2F)[nH]1
InChIInChI=1S/C27H23FN4S2/c1-13(2)26-29-12-22(31-26)19-7-4-15(10-20(19)28)23-11-16-5-6-17-18(25(16)34-23)8-9-21-24(17)32-27(30-21)14(3)33/h4-7,10-12,14,33H,1,8-9H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyFATCGLHSFZGFSG-UHFFFAOYSA-N
MW486.64 g/mol
LogP7.61
Rot. Bonds4

About 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol

1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol (PubChem CID 155070788) has the molecular formula C27H23FN4S2 and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol
PubChem CID155070788
Molecular FormulaC27H23FN4S2
Molecular Weight486.64 g/mol
Exact Mass486.13
IUPAC Name1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol
SMILESC=C(C)c1ncc(-c2ccc(-c3cc4ccc5c(c4s3)CCc3[nH]c(C(C)S)nc3-5)cc2F)[nH]1
InChIInChI=1S/C27H23FN4S2/c1-13(2)26-29-12-22(31-26)19-7-4-15(10-20(19)28)23-11-16-5-6-17-18(25(16)34-23)8-9-21-24(17)32-27(30-21)14(3)33/h4-7,10-12,14,33H,1,8-9H2,2-3H3,(H,29,31)(H,30,32)
InChIKeyFATCGLHSFZGFSG-UHFFFAOYSA-N
XLogP7.61
TPSA57.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol?
The IUPAC name of 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol (CID 155070788) is 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol.
What is the SMILES notation for 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol?
The canonical SMILES for 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol is C=C(C)c1ncc(-c2ccc(-c3cc4ccc5c(c4s3)CCc3[nH]c(C(C)S)nc3-5)cc2F)[nH]1.
What is the InChIKey of 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol?
The InChIKey is FATCGLHSFZGFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4S2/c1-13(2)26-29-12-22(31-26)19-7-4-15(10-20(19)28)23-11-16-5-6-17-18(25(16)34-23)8-9-21-24(17)32-27(30-21)14(3)33/h4-7,10-12,14,33H,1,8-9H2,2-3H3,(H,29,31)(H,30,32).
What are the key properties of 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol?
1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol has a molecular weight of 486.64 g/mol, XLogP of 7.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-fluoro-4-(2-prop-1-en-2-yl-1H-imidazol-5-yl)phenyl]-9,10-dihydro-1H-[1]benzothiolo[6,7-e]benzimidazol-2-yl]ethanethiol is sourced from PubChem (CID 155070788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).