(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H15N3OS — CID 135569764

IUPAC(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H15N3OS/c1-25-17-8-6-14(7-9-17)20-13-26-21(24-20)15(11-22)10-16-12-23-19-5-3-2-4-18(16)19/h2-10,12-13,23H,1H3/b15-10+
InChIKeyGJCAVXXTJGZCNB-XNTDXEJSSA-N
MW357.44 g/mol
LogP5.36
Rot. Bonds4

About (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 135569764) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID135569764
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2csc(/C(C#N)=C/c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C21H15N3OS/c1-25-17-8-6-14(7-9-17)20-13-26-21(24-20)15(11-22)10-16-12-23-19-5-3-2-4-18(16)19/h2-10,12-13,23H,1H3/b15-10+
InChIKeyGJCAVXXTJGZCNB-XNTDXEJSSA-N
XLogP5.36
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 135569764) is (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/c3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is GJCAVXXTJGZCNB-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H15N3OS/c1-25-17-8-6-14(7-9-17)20-13-26-21(24-20)15(11-22)10-16-12-23-19-5-3-2-4-18(16)19/h2-10,12-13,23H,1H3/b15-10+.
What are the key properties of (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 357.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135569764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).