(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H22N4O3S2 — CID 126349358

About (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126349358) has the molecular formula C27H22N4O3S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126349358
• Molecular Formula: C27H22N4O3S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.11
• IUPAC Name: (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C27H22N4O3S2/c1-28(2)20-11-13-21(14-12-20)30-26(32)25(36-27(30)35)15-19-17-29(24-6-4-3-5-23(19)24)16-18-7-9-22(10-8-18)31(33)34/h3-15,17H,16H2,1-2H3/b25-15-
• InChIKey: GKAWLOWLARGHBD-MYYYXRDXSA-N
• XLogP: 6.07
• TPSA: 71.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126349358) is (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)/C(=C/c3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)SC2=S)cc1.

What is the InChIKey of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GKAWLOWLARGHBD-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H22N4O3S2/c1-28(2)20-11-13-21(14-12-20)30-26(32)25(36-27(30)35)15-19-17-29(24-6-4-3-5-23(19)24)16-18-7-9-22(10-8-18)31(33)34/h3-15,17H,16H2,1-2H3/b25-15-.

What are the key properties of (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.63 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).