(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid

C24H24N4O2S — CID 126761159

IUPAC(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C24H24N4O2S/c29-23(30)11-8-16-7-10-21-20(12-16)25-15-28(21)14-17-6-9-19-22(13-17)31-24(27-19)26-18-4-2-1-3-5-18/h6-13,15,18H,1-5,14H2,(H,26,27)(H,29,30)/b11-8+
InChIKeyWEZPEWOIUFHFPY-DHZHZOJOSA-N
MW432.55 g/mol
LogP5.54
Rot. Bonds6

About (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid

(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 126761159) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
PubChem CID126761159
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1
InChIInChI=1S/C24H24N4O2S/c29-23(30)11-8-16-7-10-21-20(12-16)25-15-28(21)14-17-6-9-19-22(13-17)31-24(27-19)26-18-4-2-1-3-5-18/h6-13,15,18H,1-5,14H2,(H,26,27)(H,29,30)/b11-8+
InChIKeyWEZPEWOIUFHFPY-DHZHZOJOSA-N
XLogP5.54
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid (CID 126761159) is (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)ncn2Cc1ccc2nc(NC3CCCCC3)sc2c1.
What is the InChIKey of (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is WEZPEWOIUFHFPY-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H24N4O2S/c29-23(30)11-8-16-7-10-21-20(12-16)25-15-28(21)14-17-6-9-19-22(13-17)31-24(27-19)26-18-4-2-1-3-5-18/h6-13,15,18H,1-5,14H2,(H,26,27)(H,29,30)/b11-8+.
What are the key properties of (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 432.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 126761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).