N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide

C16H12F2N2O3S — CID 2730729

IUPACN-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
SMILESO=C1CCCN=C(N(C(=O)c2ccco2)c2ccc(F)cc2F)S1
InChIInChI=1S/C16H12F2N2O3S/c17-10-5-6-12(11(18)9-10)20(15(22)13-3-2-8-23-13)16-19-7-1-4-14(21)24-16/h2-3,5-6,8-9H,1,4,7H2
InChIKeyDXXCTDAMLFBZEQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.61
Rot. Bonds2

About N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide

N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide (PubChem CID 2730729) has the molecular formula C16H12F2N2O3S and a molecular weight of 350.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
PubChem CID2730729
Molecular FormulaC16H12F2N2O3S
Molecular Weight350.35 g/mol
Exact Mass350.05
IUPAC NameN-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
SMILESO=C1CCCN=C(N(C(=O)c2ccco2)c2ccc(F)cc2F)S1
InChIInChI=1S/C16H12F2N2O3S/c17-10-5-6-12(11(18)9-10)20(15(22)13-3-2-8-23-13)16-19-7-1-4-14(21)24-16/h2-3,5-6,8-9H,1,4,7H2
InChIKeyDXXCTDAMLFBZEQ-UHFFFAOYSA-N
XLogP3.61
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide (CID 2730729) is N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide is O=C1CCCN=C(N(C(=O)c2ccco2)c2ccc(F)cc2F)S1.
What is the InChIKey of N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The InChIKey is DXXCTDAMLFBZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S/c17-10-5-6-12(11(18)9-10)20(15(22)13-3-2-8-23-13)16-19-7-1-4-14(21)24-16/h2-3,5-6,8-9H,1,4,7H2.
What are the key properties of N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide has a molecular weight of 350.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide is sourced from PubChem (CID 2730729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).