(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

C52H56N4O4S4 — CID 102201183

IUPAC(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
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C52H56N4O4S4/c1-5-7-9-11-13-15-17-36-31-44(32-38(34-53)52(57)58)61-46(36)48-54-50-51(63-48)55-49(64-50)47-37(18-16-14-12-10-8-6-2)33-45(62-47)35-19-21-39(22-20-35)56(40-23-27-42(59-3)28-24-40)41-25-29-43(60-4)30-26-41/h19-33H,5-18H2,1-4H3,(H,57,58)/b38-32+
InChIKeyKXWDAOFRSWEOPE-WAQNPYFYSA-N
MW929.31 g/mol
LogP16.16
Rot. Bonds24

About (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

(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 (PubChem CID 102201183) has the molecular formula C52H56N4O4S4 and a molecular weight of 929.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102201183
Molecular FormulaC52H56N4O4S4
Molecular Weight929.31 g/mol
Exact Mass928.32
IUPAC Name(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
SMILESCCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C52H56N4O4S4/c1-5-7-9-11-13-15-17-36-31-44(32-38(34-53)52(57)58)61-46(36)48-54-50-51(63-48)55-49(64-50)47-37(18-16-14-12-10-8-6-2)33-45(62-47)35-19-21-39(22-20-35)56(40-23-27-42(59-3)28-24-40)41-25-29-43(60-4)30-26-41/h19-33H,5-18H2,1-4H3,(H,57,58)/b38-32+
InChIKeyKXWDAOFRSWEOPE-WAQNPYFYSA-N
XLogP16.16
TPSA108.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.31
LogP ≤ 516.16
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'}

Analyze (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 with MolForge

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Related Compounds

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
CID 123382793
(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
(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)-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
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
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-methoxy-N-(4-methoxyphenyl)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 71697262
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1nc2sc(-c3sc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)cc3CCCCCCCC)nc2s1.
What is the InChIKey of (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?
The InChIKey is KXWDAOFRSWEOPE-WAQNPYFYSA-N. The full InChI is InChI=1S/C52H56N4O4S4/c1-5-7-9-11-13-15-17-36-31-44(32-38(34-53)52(57)58)61-46(36)48-54-50-51(63-48)55-49(64-50)47-37(18-16-14-12-10-8-6-2)33-45(62-47)35-19-21-39(22-20-35)56(40-23-27-42(59-3)28-24-40)41-25-29-43(60-4)30-26-41/h19-33H,5-18H2,1-4H3,(H,57,58)/b38-32+.
What are the key properties of (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?
(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 has a molecular weight of 929.31 g/mol, XLogP of 16.16, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102201183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).