2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C36H23N3O3S2 — CID 59685458

IUPAC2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)SC1=S
InChIInChI=1S/C36H23N3O3S2/c40-34(41)21-37-35(42)33(44-36(37)43)20-22-13-18-32-28(19-22)27-9-3-6-12-31(27)39(32)24-16-14-23(15-17-24)38-29-10-4-1-7-25(29)26-8-2-5-11-30(26)38/h1-20H,21H2,(H,40,41)/b33-20-
InChIKeyNISCLAORGVCBIL-UCMJSZAQSA-N
MW609.73 g/mol
LogP8.17
Rot. Bonds5

About 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59685458) has the molecular formula C36H23N3O3S2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID59685458
Molecular FormulaC36H23N3O3S2
Molecular Weight609.73 g/mol
Exact Mass609.12
IUPAC Name2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)SC1=S
InChIInChI=1S/C36H23N3O3S2/c40-34(41)21-37-35(42)33(44-36(37)43)20-22-13-18-32-28(19-22)27-9-3-6-12-31(27)39(32)24-16-14-23(15-17-24)38-29-10-4-1-7-25(29)26-8-2-5-11-30(26)38/h1-20H,21H2,(H,40,41)/b33-20-
InChIKeyNISCLAORGVCBIL-UCMJSZAQSA-N
XLogP8.17
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
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
2-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2844176
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2769999
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-5-[(10-methylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71769156
2-[(5Z)-5-[(7,8-dimethyl-10-phenylphenothiazin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 163676405
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[5-[(1-methyl-2-phenylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74544478
2-[5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2875494
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3-c2ccc(-n3c4ccccc4c4ccccc43)cc2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NISCLAORGVCBIL-UCMJSZAQSA-N. The full InChI is InChI=1S/C36H23N3O3S2/c40-34(41)21-37-35(42)33(44-36(37)43)20-22-13-18-32-28(19-22)27-9-3-6-12-31(27)39(32)24-16-14-23(15-17-24)38-29-10-4-1-7-25(29)26-8-2-5-11-30(26)38/h1-20H,21H2,(H,40,41)/b33-20-.
What are the key properties of 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 609.73 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59685458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).