N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide

C25H21N3O4S2 — CID 126349034

About N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (PubChem CID 126349034) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
• PubChem CID: 126349034
• Molecular Formula: C25H21N3O4S2
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
• SMILES: C=CCN1C(=O)/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)SC1=S
• InChI: InChI=1S/C25H21N3O4S2/c1-3-10-27-24(30)22(34-25(27)33)12-18-15(2)28(19-7-5-4-6-17(18)19)13-23(29)26-16-8-9-20-21(11-16)32-14-31-20/h3-9,11-12H,1,10,13-14H2,2H3,(H,26,29)/b22-12+
• InChIKey: HUOKMDJIHGZYMS-WSDLNYQXSA-N
• XLogP: 4.70
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide (CID 126349034) is N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is C=CCN1C(=O)/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)SC1=S.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?

The InChIKey is HUOKMDJIHGZYMS-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-3-10-27-24(30)22(34-25(27)33)12-18-15(2)28(19-7-5-4-6-17(18)19)13-23(29)26-16-8-9-20-21(11-16)32-14-31-20/h3-9,11-12H,1,10,13-14H2,2H3,(H,26,29)/b22-12+.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide has a molecular weight of 491.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[2-methyl-3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126349034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).