N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

C21H18BrNO5S — CID 5168351

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18BrNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2
InChIKeyXGPDDKSVSJCZLH-UHFFFAOYSA-N
MW476.35 g/mol
LogP3.38
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (PubChem CID 5168351) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
PubChem CID5168351
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H18BrNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2
InChIKeyXGPDDKSVSJCZLH-UHFFFAOYSA-N
XLogP3.38
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (CID 5168351) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The InChIKey is XGPDDKSVSJCZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c22-16-6-3-4-14(10-16)12-23(17-8-9-29(26,27)13-17)20(24)18-11-15-5-1-2-7-19(15)28-21(18)25/h1-7,10-11,17H,8-9,12-13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide has a molecular weight of 476.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 5168351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).