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

C50H52N4O2S4 — CID 102201181

IUPAC(E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C50H52N4O2S4/c1-3-5-7-9-11-15-21-36-31-42(32-38(34-51)50(55)56)57-44(36)46-52-48-49(59-46)53-47(60-48)45-37(22-16-12-10-8-6-4-2)33-43(58-45)35-27-29-41(30-28-35)54(39-23-17-13-18-24-39)40-25-19-14-20-26-40/h13-14,17-20,23-33H,3-12,15-16,21-22H2,1-2H3,(H,55,56)/b38-32+
InChIKeyJTMMGGIAJDNMCG-WAQNPYFYSA-N
MW869.26 g/mol
LogP16.14
Rot. Bonds22

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

(E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102201181) has the molecular formula C50H52N4O2S4 and a molecular weight of 869.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102201181
Molecular FormulaC50H52N4O2S4
Molecular Weight869.26 g/mol
Exact Mass868.30
IUPAC Name(E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C50H52N4O2S4/c1-3-5-7-9-11-15-21-36-31-42(32-38(34-51)50(55)56)57-44(36)46-52-48-49(59-46)53-47(60-48)45-37(22-16-12-10-8-6-4-2)33-43(58-45)35-27-29-41(30-28-35)54(39-23-17-13-18-24-39)40-25-19-14-20-26-40/h13-14,17-20,23-33H,3-12,15-16,21-22H2,1-2H3,(H,55,56)/b38-32+
InChIKeyJTMMGGIAJDNMCG-WAQNPYFYSA-N
XLogP16.14
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.26
LogP ≤ 516.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 102201181) is (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3CCCCCCCC)nc2s1.
What is the InChIKey of (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JTMMGGIAJDNMCG-WAQNPYFYSA-N. The full InChI is InChI=1S/C50H52N4O2S4/c1-3-5-7-9-11-15-21-36-31-42(32-38(34-51)50(55)56)57-44(36)46-52-48-49(59-46)53-47(60-48)45-37(22-16-12-10-8-6-4-2)33-43(58-45)35-27-29-41(30-28-35)54(39-23-17-13-18-24-39)40-25-19-14-20-26-40/h13-14,17-20,23-33H,3-12,15-16,21-22H2,1-2H3,(H,55,56)/b38-32+.
What are the key properties of (E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[4-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 869.26 g/mol, XLogP of 16.14, 22 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-octyl-5-[5-[3-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102201181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).