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

C48H46N4O2S4 — CID 102453609

IUPAC(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1nc(-c2nc(CCCCCC)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)sc1-c1ccc(/C=C(\C#N)C(=O)O)s1
InChIInChI=1S/C48H46N4O2S4/c1-3-5-7-15-21-39-44(42-28-27-38(55-42)31-34(32-49)48(53)54)57-46(50-39)47-51-40(22-16-8-6-4-2)45(58-47)43-30-29-41(56-43)33-23-25-37(26-24-33)52(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-14,17-20,23-31H,3-8,15-16,21-22H2,1-2H3,(H,53,54)/b34-31+
InChIKeyJCNSQWAPGZWYAK-WUVHBKSUSA-N
MW839.19 g/mol
LogP15.10
Rot. Bonds19

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

(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102453609) has the molecular formula C48H46N4O2S4 and a molecular weight of 839.19 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102453609
Molecular FormulaC48H46N4O2S4
Molecular Weight839.19 g/mol
Exact Mass838.25
IUPAC Name(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCc1nc(-c2nc(CCCCCC)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)sc1-c1ccc(/C=C(\C#N)C(=O)O)s1
InChIInChI=1S/C48H46N4O2S4/c1-3-5-7-15-21-39-44(42-28-27-38(55-42)31-34(32-49)48(53)54)57-46(50-39)47-51-40(22-16-8-6-4-2)45(58-47)43-30-29-41(56-43)33-23-25-37(26-24-33)52(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-14,17-20,23-31H,3-8,15-16,21-22H2,1-2H3,(H,53,54)/b34-31+
InChIKeyJCNSQWAPGZWYAK-WUVHBKSUSA-N
XLogP15.10
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.19
LogP ≤ 515.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 102453609) is (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCc1nc(-c2nc(CCCCCC)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)sc1-c1ccc(/C=C(\C#N)C(=O)O)s1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JCNSQWAPGZWYAK-WUVHBKSUSA-N. The full InChI is InChI=1S/C48H46N4O2S4/c1-3-5-7-15-21-39-44(42-28-27-38(55-42)31-34(32-49)48(53)54)57-46(50-39)47-51-40(22-16-8-6-4-2)45(58-47)43-30-29-41(56-43)33-23-25-37(26-24-33)52(35-17-11-9-12-18-35)36-19-13-10-14-20-36/h9-14,17-20,23-31H,3-8,15-16,21-22H2,1-2H3,(H,53,54)/b34-31+.
What are the key properties of (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 839.19 g/mol, XLogP of 15.10, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[4-hexyl-2-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102453609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).