2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C52H46N4O3S2 — CID 90065689

IUPAC2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCN(/N=C/c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1)c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C52H46N4O3S2/c1-6-27-55(35-19-15-33(16-20-35)28-47-49(59)54(32-48(57)58)50(60)61-47)53-31-34-17-21-36(22-18-34)56(37-23-25-41-39-11-7-9-13-43(39)51(2,3)45(41)29-37)38-24-26-42-40-12-8-10-14-44(40)52(4,5)46(42)30-38/h7-26,28-31H,6,27,32H2,1-5H3,(H,57,58)/b47-28+,53-31+
InChIKeyRSNOSSHBSYDVGH-QMAOOVNHSA-N
MW839.10 g/mol
LogP12.31
Rot. Bonds11

About 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 90065689) has the molecular formula C52H46N4O3S2 and a molecular weight of 839.10 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID90065689
Molecular FormulaC52H46N4O3S2
Molecular Weight839.10 g/mol
Exact Mass838.30
IUPAC Name2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCN(/N=C/c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1)c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C52H46N4O3S2/c1-6-27-55(35-19-15-33(16-20-35)28-47-49(59)54(32-48(57)58)50(60)61-47)53-31-34-17-21-36(22-18-34)56(37-23-25-41-39-11-7-9-13-43(39)51(2,3)45(41)29-37)38-24-26-42-40-12-8-10-14-44(40)52(4,5)46(42)30-38/h7-26,28-31H,6,27,32H2,1-5H3,(H,57,58)/b47-28+,53-31+
InChIKeyRSNOSSHBSYDVGH-QMAOOVNHSA-N
XLogP12.31
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 512.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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(Z)-3-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[(5E)-5-[[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;(Z)-2-isocyano-3-[5-[5-[(Z)-1-isocyano-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid;(Z)-2-isocyano-3-[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid;(Z)-2-isocyano-3-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
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3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 90065689) is 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCN(/N=C/c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1)c1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RSNOSSHBSYDVGH-QMAOOVNHSA-N. The full InChI is InChI=1S/C52H46N4O3S2/c1-6-27-55(35-19-15-33(16-20-35)28-47-49(59)54(32-48(57)58)50(60)61-47)53-31-34-17-21-36(22-18-34)56(37-23-25-41-39-11-7-9-13-43(39)51(2,3)45(41)29-37)38-24-26-42-40-12-8-10-14-44(40)52(4,5)46(42)30-38/h7-26,28-31H,6,27,32H2,1-5H3,(H,57,58)/b47-28+,53-31+.
What are the key properties of 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 839.10 g/mol, XLogP of 12.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 90065689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).