2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C41H32N2O3S2 — CID 163450310

IUPAC2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCc1ccc(-n2c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)cc4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C41H32N2O3S2/c1-4-24-11-16-28(17-12-24)43-35-18-15-27(26-13-9-25(10-14-26)19-37-39(46)42(23-38(44)45)40(47)48-37)20-31(35)32-21-30-29-7-5-6-8-33(29)41(2,3)34(30)22-36(32)43/h5-22H,4,23H2,1-3H3,(H,44,45)/b37-19-
InChIKeyBGAQNPJCAIHFMB-KOKCXWAISA-N
MW664.85 g/mol
LogP9.61
Rot. Bonds6

About 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 163450310) has the molecular formula C41H32N2O3S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID163450310
Molecular FormulaC41H32N2O3S2
Molecular Weight664.85 g/mol
Exact Mass664.19
IUPAC Name2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCc1ccc(-n2c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)cc4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C41H32N2O3S2/c1-4-24-11-16-28(17-12-24)43-35-18-15-27(26-13-9-25(10-14-26)19-37-39(46)42(23-38(44)45)40(47)48-37)20-31(35)32-21-30-29-7-5-6-8-33(29)41(2,3)34(30)22-36(32)43/h5-22H,4,23H2,1-3H3,(H,44,45)/b37-19-
InChIKeyBGAQNPJCAIHFMB-KOKCXWAISA-N
XLogP9.61
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59685458
7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
2'-[3-[3-[3-(7,7-dimethyl-2-phenylindeno[2,1-b]carbazol-5-yl)-6-phenylcarbazol-9-yl]phenyl]phenyl]-5'-(6,9-diphenylcarbazol-3-yl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 167041702
7,7-dimethyl-5-phenyl-2-(4-phenylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 170395420
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
CID 88946984
CID 88946984
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
N-[4-[6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 167527113

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 163450310) is 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCc1ccc(-n2c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)cc4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is BGAQNPJCAIHFMB-KOKCXWAISA-N. The full InChI is InChI=1S/C41H32N2O3S2/c1-4-24-11-16-28(17-12-24)43-35-18-15-27(26-13-9-25(10-14-26)19-37-39(46)42(23-38(44)45)40(47)48-37)20-31(35)32-21-30-29-7-5-6-8-33(29)41(2,3)34(30)22-36(32)43/h5-22H,4,23H2,1-3H3,(H,44,45)/b37-19-.
What are the key properties of 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 664.85 g/mol, XLogP of 9.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-[5-(4-ethylphenyl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 163450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).