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

C46H44N4O2S4 — CID 102100552

IUPAC(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
SMILESCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccccc6)c6ccc(/C=C(\C#N)C(=O)O)cc6)cc5)s4)nc3s2)c1
InChIInChI=1S/C46H44N4O2S4/c1-3-5-7-10-14-32-27-39(53-30-32)42-48-44-45(55-42)49-43(56-44)40-28-34(15-11-8-6-4-2)41(54-40)33-20-24-38(25-21-33)50(36-16-12-9-13-17-36)37-22-18-31(19-23-37)26-35(29-47)46(51)52/h9,12-13,16-28,30H,3-8,10-11,14-15H2,1-2H3,(H,51,52)/b35-26+
InChIKeyMZOZHSORWANUBY-MDAYZVFASA-N
MW813.15 g/mol
LogP14.58
Rot. Bonds18

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

(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid (PubChem CID 102100552) has the molecular formula C46H44N4O2S4 and a molecular weight of 813.15 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
PubChem CID102100552
Molecular FormulaC46H44N4O2S4
Molecular Weight813.15 g/mol
Exact Mass812.23
IUPAC Name(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
SMILESCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccccc6)c6ccc(/C=C(\C#N)C(=O)O)cc6)cc5)s4)nc3s2)c1
InChIInChI=1S/C46H44N4O2S4/c1-3-5-7-10-14-32-27-39(53-30-32)42-48-44-45(55-42)49-43(56-44)40-28-34(15-11-8-6-4-2)41(54-40)33-20-24-38(25-21-33)50(36-16-12-9-13-17-36)37-22-18-31(19-23-37)26-35(29-47)46(51)52/h9,12-13,16-28,30H,3-8,10-11,14-15H2,1-2H3,(H,51,52)/b35-26+
InChIKeyMZOZHSORWANUBY-MDAYZVFASA-N
XLogP14.58
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.15
LogP ≤ 514.58
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-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid (CID 102100552) is (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid is CCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccccc6)c6ccc(/C=C(\C#N)C(=O)O)cc6)cc5)s4)nc3s2)c1.
What is the InChIKey of (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid?
The InChIKey is MZOZHSORWANUBY-MDAYZVFASA-N. The full InChI is InChI=1S/C46H44N4O2S4/c1-3-5-7-10-14-32-27-39(53-30-32)42-48-44-45(55-42)49-43(56-44)40-28-34(15-11-8-6-4-2)41(54-40)33-20-24-38(25-21-33)50(36-16-12-9-13-17-36)37-22-18-31(19-23-37)26-35(29-47)46(51)52/h9,12-13,16-28,30H,3-8,10-11,14-15H2,1-2H3,(H,51,52)/b35-26+.
What are the key properties of (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid has a molecular weight of 813.15 g/mol, XLogP of 14.58, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102100552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).