2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C18H13Cl2F2NO4S — CID 87623798

IUPAC2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](c2cccc(OC(F)F)c2Cl)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H13Cl2F2NO4S/c19-8-4-5-11-10(6-8)16(26-13(7-14(24)25)17(28)23-11)9-2-1-3-12(15(9)20)27-18(21)22/h1-6,13,16,18H,7H2,(H,23,28)(H,24,25)/t13-,16-/m1/s1
InChIKeyHEPRYPPQAUKTRB-CZUORRHYSA-N
MW448.27 g/mol
LogP5.30
Rot. Bonds5

About 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 87623798) has the molecular formula C18H13Cl2F2NO4S and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID87623798
Molecular FormulaC18H13Cl2F2NO4S
Molecular Weight448.27 g/mol
Exact Mass446.99
IUPAC Name2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1O[C@H](c2cccc(OC(F)F)c2Cl)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C18H13Cl2F2NO4S/c19-8-4-5-11-10(6-8)16(26-13(7-14(24)25)17(28)23-11)9-2-1-3-12(15(9)20)27-18(21)22/h1-6,13,16,18H,7H2,(H,23,28)(H,24,25)/t13-,16-/m1/s1
InChIKeyHEPRYPPQAUKTRB-CZUORRHYSA-N
XLogP5.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 87623798) is 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is O=C(O)C[C@H]1O[C@H](c2cccc(OC(F)F)c2Cl)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is HEPRYPPQAUKTRB-CZUORRHYSA-N. The full InChI is InChI=1S/C18H13Cl2F2NO4S/c19-8-4-5-11-10(6-8)16(26-13(7-14(24)25)17(28)23-11)9-2-1-3-12(15(9)20)27-18(21)22/h1-6,13,16,18H,7H2,(H,23,28)(H,24,25)/t13-,16-/m1/s1.
What are the key properties of 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 448.27 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 87623798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).