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

C26H30FNO4S — CID 139528763

IUPAC(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid
SMILESCC/C(=C\C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C26H30FNO4S/c1-3-19(25(29)30)16-26(13-14-26)22-11-10-21(23(27)15-22)17-28-18(2)9-12-24(33(28,31)32)20-7-5-4-6-8-20/h4-8,10-11,15-16,18,24H,3,9,12-14,17H2,1-2H3,(H,29,30)/b19-16+/t18-,24+/m0/s1
InChIKeyOOHNFSAAZFVTAW-UMMUNBJISA-N
MW471.59 g/mol
LogP5.33
Rot. Bonds7

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

(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid (PubChem CID 139528763) has the molecular formula C26H30FNO4S and a molecular weight of 471.59 g/mol. Its IUPAC name is (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid
PubChem CID139528763
Molecular FormulaC26H30FNO4S
Molecular Weight471.59 g/mol
Exact Mass471.19
IUPAC Name(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid
SMILESCC/C(=C\C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1)C(=O)O
InChIInChI=1S/C26H30FNO4S/c1-3-19(25(29)30)16-26(13-14-26)22-11-10-21(23(27)15-22)17-28-18(2)9-12-24(33(28,31)32)20-7-5-4-6-8-20/h4-8,10-11,15-16,18,24H,3,9,12-14,17H2,1-2H3,(H,29,30)/b19-16+/t18-,24+/m0/s1
InChIKeyOOHNFSAAZFVTAW-UMMUNBJISA-N
XLogP5.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155513924
(2S,6S)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155518493
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155548545
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155568674
Ethyl 3-[1-[4-[(3-ethenyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]cyclopropyl]prop-2-enoate
CID 123470045
(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
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
(1R)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid
CID 134430267
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
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
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid
CID 146590553

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid?
The IUPAC name of (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) is (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid is CC/C(=C\C1(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1)C(=O)O.
What is the InChIKey of (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid?
The InChIKey is OOHNFSAAZFVTAW-UMMUNBJISA-N. The full InChI is InChI=1S/C26H30FNO4S/c1-3-19(25(29)30)16-26(13-14-26)22-11-10-21(23(27)15-22)17-28-18(2)9-12-24(33(28,31)32)20-7-5-4-6-8-20/h4-8,10-11,15-16,18,24H,3,9,12-14,17H2,1-2H3,(H,29,30)/b19-16+/t18-,24+/m0/s1.
What are the key properties of (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid?
(2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid has a molecular weight of 471.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methylidene]butanoic acid is sourced from PubChem (CID 139528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).