(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C58H68N4O4S4 — CID 102201184

IUPAC(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C58H68N4O4S4/c1-5-9-13-15-17-19-21-42-37-50(38-44(40-59)58(63)64)67-52(42)54-60-56-57(69-54)61-55(70-56)53-43(22-20-18-16-14-10-6-2)39-51(68-53)41-23-25-45(26-24-41)62(46-27-31-48(32-28-46)65-35-11-7-3)47-29-33-49(34-30-47)66-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3,(H,63,64)/b44-38+
InChIKeySQBGCMKOUMJBEH-PDHICSTQSA-N
MW1013.47 g/mol
LogP18.50
Rot. Bonds30

About (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 102201184) has the molecular formula C58H68N4O4S4 and a molecular weight of 1013.47 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID102201184
Molecular FormulaC58H68N4O4S4
Molecular Weight1013.47 g/mol
Exact Mass1012.41
IUPAC Name(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C58H68N4O4S4/c1-5-9-13-15-17-19-21-42-37-50(38-44(40-59)58(63)64)67-52(42)54-60-56-57(69-54)61-55(70-56)53-43(22-20-18-16-14-10-6-2)39-51(68-53)41-23-25-45(26-24-41)62(46-27-31-48(32-28-46)65-35-11-7-3)47-29-33-49(34-30-47)66-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3,(H,63,64)/b44-38+
InChIKeySQBGCMKOUMJBEH-PDHICSTQSA-N
XLogP18.50
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.47
LogP ≤ 518.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Related Compounds

(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201182
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201183
5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260703
5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260704
5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260705
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 71697263
(E)-2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 67962214
2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 77439238
(E)-2-cyano-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 90349801
(E)-3-[4-[(E)-2-[5-[4-[4-[5-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1,4-dimethylpyrrol-3-yl]ethenyl]thiophen-2-yl]-N-(4-propan-2-yloxyphenyl)anilino]phenyl]thiophen-2-yl]ethenyl]-1,3-dimethylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349819
(E)-3-[1-butyl-5-[(E)-2-[5-[2-[4-[4-[5-[5-[(E)-2-[1-butyl-5-[(E)-2-carboxy-2-cyanoethenyl]pyrrol-2-yl]ethenyl]-3-hexylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-5-yl]-4-hexylthiophen-2-yl]ethenyl]pyrrol-2-yl]-2-cyanoprop-2-enoic acid
CID 90349833

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 102201184) is (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OCCCC)cc5)c5ccc(OCCCC)cc5)cc4)cc3CCCCCCCC)nc2s1.
What is the InChIKey of (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is SQBGCMKOUMJBEH-PDHICSTQSA-N. The full InChI is InChI=1S/C58H68N4O4S4/c1-5-9-13-15-17-19-21-42-37-50(38-44(40-59)58(63)64)67-52(42)54-60-56-57(69-54)61-55(70-56)53-43(22-20-18-16-14-10-6-2)39-51(68-53)41-23-25-45(26-24-41)62(46-27-31-48(32-28-46)65-35-11-7-3)47-29-33-49(34-30-47)66-36-12-8-4/h23-34,37-39H,5-22,35-36H2,1-4H3,(H,63,64)/b44-38+.
What are the key properties of (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1013.47 g/mol, XLogP of 18.50, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102201184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).