N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide

C20H20FN3O2S — CID 58376971

IUPACN-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H20FN3O2S/c1-20(16-11-14(22)7-8-17(16)21)12-15(9-10-25)27-19(24-20)23-18(26)13-5-3-2-4-6-13/h2-9,11,25H,10,12,22H2,1H3,(H,23,24,26)/b15-9-/t20-/m0/s1
InChIKeyYSOZEWKEVIISIB-WKSDAVQWSA-N
MW385.46 g/mol
LogP3.42
Rot. Bonds3

About N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide

N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide (PubChem CID 58376971) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide
PubChem CID58376971
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC NameN-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H20FN3O2S/c1-20(16-11-14(22)7-8-17(16)21)12-15(9-10-25)27-19(24-20)23-18(26)13-5-3-2-4-6-13/h2-9,11,25H,10,12,22H2,1H3,(H,23,24,26)/b15-9-/t20-/m0/s1
InChIKeyYSOZEWKEVIISIB-WKSDAVQWSA-N
XLogP3.42
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
CID 58377103
N-(4,4-dimethyl-5-methylidene-1,3-thiazol-2-yl)benzamide
CID 12623303
N-[(6S)-6-(3-bromo-4-fluorophenyl)-4,4,6-trimethyl-5H-1,3-thiazin-2-yl]benzamide
CID 67025494
N-[(4aR,10aR)-10a-[5-(aminomethyl)-2-fluorophenyl]-9-methoxy-4a-methyl-5,10-dihydro-4H-pyrido[4,3-g][3,1]benzothiazin-2-yl]benzamide
CID 163625608
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
2-amino-N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-4-(2-methoxyethoxy)benzamide;(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;2-amino-4-(2-methoxyethoxy)benzoic acid;methanol
CID 159626930
N-[(4S)-4-(3-bromo-4-fluorophenyl)-4,6,6-tris(methylamino)-5H-1,3-thiazin-2-yl]benzamide
CID 174649182
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
N-(5-amino-2-bromophenyl)benzamide
CID 833748

Frequently Asked Questions

What is the IUPAC name of N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide (CID 58376971) is N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide is C[C@@]1(c2cc(N)ccc2F)C/C(=C/CO)SC(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide?
The InChIKey is YSOZEWKEVIISIB-WKSDAVQWSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-20(16-11-14(22)7-8-17(16)21)12-15(9-10-25)27-19(24-20)23-18(26)13-5-3-2-4-6-13/h2-9,11,25H,10,12,22H2,1H3,(H,23,24,26)/b15-9-/t20-/m0/s1.
What are the key properties of N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide?
N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide is sourced from PubChem (CID 58376971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).