(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione

C36H20O4S2 — CID 165096144

About (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione

(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione (PubChem CID 165096144) has the molecular formula C36H20O4S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
• PubChem CID: 165096144
• Molecular Formula: C36H20O4S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.08
• IUPAC Name: (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
• SMILES: Cc1cc2c(cc(C)c3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc32)c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc12
• InChI: InChI=1S/C36H20O4S2/c1-17-11-29-30(35-25(17)13-19(41-35)15-27-21-7-3-5-9-23(21)31(37)33(27)39)12-18(2)26-14-20(42-36(26)29)16-28-22-8-4-6-10-24(22)32(38)34(28)40/h3-16H,1-2H3/b27-15-,28-16-
• InChIKey: KFXCVWBBKRVMIN-USYBVIFISA-N
• XLogP: 8.50
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione?

The IUPAC name of (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione (CID 165096144) is (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione.

What is the SMILES notation for (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione?

The canonical SMILES for (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione is Cc1cc2c(cc(C)c3cc(/C=C4\C(=O)C(=O)c5ccccc54)sc32)c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc12.

What is the InChIKey of (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione?

The InChIKey is KFXCVWBBKRVMIN-USYBVIFISA-N. The full InChI is InChI=1S/C36H20O4S2/c1-17-11-29-30(35-25(17)13-19(41-35)15-27-21-7-3-5-9-23(21)31(37)33(27)39)12-18(2)26-14-20(42-36(26)29)16-28-22-8-4-6-10-24(22)32(38)34(28)40/h3-16H,1-2H3/b27-15-,28-16-.

What are the key properties of (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione?

(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione has a molecular weight of 580.69 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione is sourced from PubChem (CID 165096144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).