(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid

C24H26FNO4S — CID 129114811

IUPAC(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C(=O)O)CC2)cc1F
InChIInChI=1S/C24H26FNO4S/c1-17-7-10-22(18-5-3-2-4-6-18)31(29,30)26(17)16-19-8-9-20(15-21(19)25)24(13-14-24)12-11-23(27)28/h2-6,8-9,11-12,15,17,22H,7,10,13-14,16H2,1H3,(H,27,28)/b12-11+/t17-,22+/m0/s1
InChIKeyYWZGHWCPKGZOOY-JZMFZHDMSA-N
MW443.54 g/mol
LogP4.55
Rot. Bonds6

About (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid

(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid (PubChem CID 129114811) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
PubChem CID129114811
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Name(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C(=O)O)CC2)cc1F
InChIInChI=1S/C24H26FNO4S/c1-17-7-10-22(18-5-3-2-4-6-18)31(29,30)26(17)16-19-8-9-20(15-21(19)25)24(13-14-24)12-11-23(27)28/h2-6,8-9,11-12,15,17,22H,7,10,13-14,16H2,1H3,(H,27,28)/b12-11+/t17-,22+/m0/s1
InChIKeyYWZGHWCPKGZOOY-JZMFZHDMSA-N
XLogP4.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 87446466
(E)-5-[tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]hex-2-enoic acid
CID 87679423
Ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
CID 123470045
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
CID 129129995
(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid
CID 139528763
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]propanoic acid
CID 139528809
2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methyl]butanoic acid
CID 139528810
tert-butyl-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]carbamic acid
CID 139528812
ethyl (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1-oxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoate
CID 139542161
5-[Tert-butylsulfinyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 151292973
3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid
CID 173687317
(E)-3-[3-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 116816838

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid (CID 129114811) is (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(/C=C/C(=O)O)CC2)cc1F.
What is the InChIKey of (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid?
The InChIKey is YWZGHWCPKGZOOY-JZMFZHDMSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-17-7-10-22(18-5-3-2-4-6-18)31(29,30)26(17)16-19-8-9-20(15-21(19)25)24(13-14-24)12-11-23(27)28/h2-6,8-9,11-12,15,17,22H,7,10,13-14,16H2,1H3,(H,27,28)/b12-11+/t17-,22+/m0/s1.
What are the key properties of (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid?
(E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid has a molecular weight of 443.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]prop-2-enoic acid is sourced from PubChem (CID 129114811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).