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

C16H13FN2O3S — CID 2730728

IUPACN-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
SMILESO=C1CCCN=C(N(C(=O)c2ccco2)c2cccc(F)c2)S1
InChIInChI=1S/C16H13FN2O3S/c17-11-4-1-5-12(10-11)19(15(21)13-6-3-9-22-13)16-18-8-2-7-14(20)23-16/h1,3-6,9-10H,2,7-8H2
InChIKeyVINLUYOHNKRSQB-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.48
Rot. Bonds2

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

N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide (PubChem CID 2730728) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
PubChem CID2730728
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide
SMILESO=C1CCCN=C(N(C(=O)c2ccco2)c2cccc(F)c2)S1
InChIInChI=1S/C16H13FN2O3S/c17-11-4-1-5-12(10-11)19(15(21)13-6-3-9-22-13)16-18-8-2-7-14(20)23-16/h1,3-6,9-10H,2,7-8H2
InChIKeyVINLUYOHNKRSQB-UHFFFAOYSA-N
XLogP3.48
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.48
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-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide (CID 2730728) is N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide is O=C1CCCN=C(N(C(=O)c2ccco2)c2cccc(F)c2)S1.
What is the InChIKey of N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
The InChIKey is VINLUYOHNKRSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-11-4-1-5-12(10-11)19(15(21)13-6-3-9-22-13)16-18-8-2-7-14(20)23-16/h1,3-6,9-10H,2,7-8H2.
What are the key properties of N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide?
N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-(7-oxo-5,6-dihydro-4H-1,3-thiazepin-2-yl)furan-2-carboxamide is sourced from PubChem (CID 2730728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).