(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid

C54H40N4O2S2 — CID 144680627

IUPAC(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC1C(c2ccc(-c3ncc(/C=C(\C#N)C(=O)O)s3)s2)=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H40N4O2S2/c1-2-47-49(50-31-32-51(62-50)53-56-36-46(61-53)33-39(35-55)54(59)60)34-48(37-23-27-44(28-24-37)57(40-15-7-3-8-16-40)41-17-9-4-10-18-41)52(47)38-25-29-45(30-26-38)58(42-19-11-5-12-20-42)43-21-13-6-14-22-43/h3-34,36,47H,2H2,1H3,(H,59,60)/b39-33+
InChIKeyCRZZXZGJSUGMRF-YQOUJOJOSA-N
MW841.07 g/mol
LogP14.84
Rot. Bonds13

About (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 144680627) has the molecular formula C54H40N4O2S2 and a molecular weight of 841.07 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID144680627
Molecular FormulaC54H40N4O2S2
Molecular Weight841.07 g/mol
Exact Mass840.26
IUPAC Name(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCC1C(c2ccc(-c3ncc(/C=C(\C#N)C(=O)O)s3)s2)=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H40N4O2S2/c1-2-47-49(50-31-32-51(62-50)53-56-36-46(61-53)33-39(35-55)54(59)60)34-48(37-23-27-44(28-24-37)57(40-15-7-3-8-16-40)41-17-9-4-10-18-41)52(47)38-25-29-45(30-26-38)58(42-19-11-5-12-20-42)43-21-13-6-14-22-43/h3-34,36,47H,2H2,1H3,(H,59,60)/b39-33+
InChIKeyCRZZXZGJSUGMRF-YQOUJOJOSA-N
XLogP14.84
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 514.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 144680627) is (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid is CCC1C(c2ccc(-c3ncc(/C=C(\C#N)C(=O)O)s3)s2)=CC(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is CRZZXZGJSUGMRF-YQOUJOJOSA-N. The full InChI is InChI=1S/C54H40N4O2S2/c1-2-47-49(50-31-32-51(62-50)53-56-36-46(61-53)33-39(35-55)54(59)60)34-48(37-23-27-44(28-24-37)57(40-15-7-3-8-16-40)41-17-9-4-10-18-41)52(47)38-25-29-45(30-26-38)58(42-19-11-5-12-20-42)43-21-13-6-14-22-43/h3-34,36,47H,2H2,1H3,(H,59,60)/b39-33+.
What are the key properties of (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 841.07 g/mol, XLogP of 14.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 144680627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).