(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile

C17H9N3S3 — CID 144792491

IUPAC(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
SMILESC#C/C(=C\c1ccc(/C=C(\C#N)c2nccs2)s1)c1nccs1
InChIInChI=1S/C17H9N3S3/c1-2-12(16-19-5-7-21-16)9-14-3-4-15(23-14)10-13(11-18)17-20-6-8-22-17/h1,3-10H/b12-9+,13-10+
InChIKeyYPNIWYOMJYTCSL-JOWSBRCASA-N
MW351.48 g/mol
LogP4.90
Rot. Bonds4

About (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile

(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile (PubChem CID 144792491) has the molecular formula C17H9N3S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
PubChem CID144792491
Molecular FormulaC17H9N3S3
Molecular Weight351.48 g/mol
Exact Mass351.00
IUPAC Name(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile
SMILESC#C/C(=C\c1ccc(/C=C(\C#N)c2nccs2)s1)c1nccs1
InChIInChI=1S/C17H9N3S3/c1-2-12(16-19-5-7-21-16)9-14-3-4-15(23-14)10-13(11-18)17-20-6-8-22-17/h1,3-10H/b12-9+,13-10+
InChIKeyYPNIWYOMJYTCSL-JOWSBRCASA-N
XLogP4.90
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39247753
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275
(E)-3-[5-[4-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 140849868
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
(E)-3-[5-[5-[4-[5-[5-[(Z)-2-isocyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 140849873
3-(1-ethylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 71835537
(E)-3-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39358185
(E)-3-[5-[5-[(6Z)-4-[(1E,3Z)-4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-4-methylsulfanylbuta-1,3-dienyl]-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 144792468
(Z)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 175436826
(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 142736963
2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 139035212
3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile (CID 144792491) is (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile is C#C/C(=C\c1ccc(/C=C(\C#N)c2nccs2)s1)c1nccs1.
What is the InChIKey of (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile?
The InChIKey is YPNIWYOMJYTCSL-JOWSBRCASA-N. The full InChI is InChI=1S/C17H9N3S3/c1-2-12(16-19-5-7-21-16)9-14-3-4-15(23-14)10-13(11-18)17-20-6-8-22-17/h1,3-10H/b12-9+,13-10+.
What are the key properties of (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile?
(E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile has a molecular weight of 351.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-thiazol-2-yl)-3-[5-[(E)-2-(1,3-thiazol-2-yl)but-1-en-3-ynyl]thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 144792491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).