2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one

C11H10ClFN2OS — CID 2730727

IUPAC2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
SMILESO=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1
InChIInChI=1S/C11H10ClFN2OS/c12-8-6-7(3-4-9(8)13)15-11-14-5-1-2-10(16)17-11/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyNWAJDVMWPBESDK-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.30
Rot. Bonds1

About 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one

2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one (PubChem CID 2730727) has the molecular formula C11H10ClFN2OS and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
PubChem CID2730727
Molecular FormulaC11H10ClFN2OS
Molecular Weight272.73 g/mol
Exact Mass272.02
IUPAC Name2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one
SMILESO=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1
InChIInChI=1S/C11H10ClFN2OS/c12-8-6-7(3-4-9(8)13)15-11-14-5-1-2-10(16)17-11/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyNWAJDVMWPBESDK-UHFFFAOYSA-N
XLogP3.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Chloro-4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383599
N-(3-Chloro-4-fluorophenyl)-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 389115
N-(3-chloro-4-fluorophenyl)-2-[(4-hydroxy-2-pyrimidinyl)thio]acetamide
CID 973107
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 135407474
n-(3-Chlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 280593
N-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 934837
N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2423958
2-(3-fluoroanilino)-5,6-dihydro-1,3-thiazepin-7(4H)-one)
CID 2730725
N-(3-chloro-4-fluorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135403812
N-(4-chlorophenyl)-2-(4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-yl)acetamide
CID 135460854
propyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate
CID 44390365
propan-2-yl N-(3-chlorophenyl)-N'-methylcarbamimidothioate
CID 44390381

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one (CID 2730727) is 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one is O=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
The InChIKey is NWAJDVMWPBESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2OS/c12-8-6-7(3-4-9(8)13)15-11-14-5-1-2-10(16)17-11/h3-4,6H,1-2,5H2,(H,14,15).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one?
2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one has a molecular weight of 272.73 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-5,6-dihydro-4H-1,3-thiazepin-7-one is sourced from PubChem (CID 2730727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).