3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide

C29H26N2O4S — CID 43989816

About 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide

3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide (PubChem CID 43989816) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide.

Molecular Properties

• Compound Name: 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide
• PubChem CID: 43989816
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide
• SMILES: CC(C)c1cccc2sc(N(CC3CCCO3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12
• InChI: InChI=1S/C29H26N2O4S/c1-17(2)20-10-5-11-25-26(20)30-29(36-25)31(16-19-8-6-14-34-19)27(32)23-15-22-21-9-4-3-7-18(21)12-13-24(22)35-28(23)33/h3-5,7,9-13,15,17,19H,6,8,14,16H2,1-2H3
• InChIKey: ITPZMNXNQMBTFI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide?

The IUPAC name of 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide (CID 43989816) is 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide.

What is the SMILES notation for 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide?

The canonical SMILES for 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide is CC(C)c1cccc2sc(N(CC3CCCO3)C(=O)c3cc4c(ccc5ccccc54)oc3=O)nc12.

What is the InChIKey of 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide?

The InChIKey is ITPZMNXNQMBTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-17(2)20-10-5-11-25-26(20)30-29(36-25)31(16-19-8-6-14-34-19)27(32)23-15-22-21-9-4-3-7-18(21)12-13-24(22)35-28(23)33/h3-5,7,9-13,15,17,19H,6,8,14,16H2,1-2H3.

What are the key properties of 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide?

3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzo[f]chromene-2-carboxamide is sourced from PubChem (CID 43989816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).