2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione

C30H32N3O6S+ — CID 91275220

IUPAC2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
SMILESCC[n+]1c(C=c2c(=O)c(=CC3N(CCOCCOC)c4ccccc4C3(C)C)c2=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H32N3O6S/c1-5-31-24-11-10-19(33(36)37)16-25(24)40-27(31)18-21-28(34)20(29(21)35)17-26-30(2,3)22-8-6-7-9-23(22)32(26)12-13-39-15-14-38-4/h6-11,16-18,26H,5,12-15H2,1-4H3/q+1/b20-17-,21-18+
InChIKeyBFSDHHKYUQTZLE-WPDZNWIASA-N
MW562.67 g/mol
LogP2.15
Rot. Bonds10

About 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione

2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione (PubChem CID 91275220) has the molecular formula C30H32N3O6S+ and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
PubChem CID91275220
Molecular FormulaC30H32N3O6S+
Molecular Weight562.67 g/mol
Exact Mass562.20
IUPAC Name2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione
SMILESCC[n+]1c(C=c2c(=O)c(=CC3N(CCOCCOC)c4ccccc4C3(C)C)c2=O)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C30H32N3O6S/c1-5-31-24-11-10-19(33(36)37)16-25(24)40-27(31)18-21-28(34)20(29(21)35)17-26-30(2,3)22-8-6-7-9-23(22)32(26)12-13-39-15-14-38-4/h6-11,16-18,26H,5,12-15H2,1-4H3/q+1/b20-17-,21-18+
InChIKeyBFSDHHKYUQTZLE-WPDZNWIASA-N
XLogP2.15
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione (CID 91275220) is 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione is CC[n+]1c(C=c2c(=O)c(=CC3N(CCOCCOC)c4ccccc4C3(C)C)c2=O)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
The InChIKey is BFSDHHKYUQTZLE-WPDZNWIASA-N. The full InChI is InChI=1S/C30H32N3O6S/c1-5-31-24-11-10-19(33(36)37)16-25(24)40-27(31)18-21-28(34)20(29(21)35)17-26-30(2,3)22-8-6-7-9-23(22)32(26)12-13-39-15-14-38-4/h6-11,16-18,26H,5,12-15H2,1-4H3/q+1/b20-17-,21-18+.
What are the key properties of 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione?
2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione has a molecular weight of 562.67 g/mol, XLogP of 2.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[[1-[2-(2-methoxyethoxy)ethyl]-3,3-dimethyl-2H-indol-2-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 91275220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).