(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol

C14H18FN3OS — CID 58377103

IUPAC(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
SMILESC/C(CO)=C1\C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1
InChIInChI=1S/C14H18FN3OS/c1-8(7-19)12-6-14(2,18-13(17)20-12)10-5-9(16)3-4-11(10)15/h3-5,19H,6-7,16H2,1-2H3,(H2,17,18)/b12-8-/t14-/m0/s1
InChIKeySHHUGBCKSBLJSS-UNJUUPHPSA-N
MW295.38 g/mol
LogP2.34
Rot. Bonds2

About (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol

(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol (PubChem CID 58377103) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol.

Molecular Properties

Compound Name(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
PubChem CID58377103
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol
SMILESC/C(CO)=C1\C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1
InChIInChI=1S/C14H18FN3OS/c1-8(7-19)12-6-14(2,18-13(17)20-12)10-5-9(16)3-4-11(10)15/h3-5,19H,6-7,16H2,1-2H3,(H2,17,18)/b12-8-/t14-/m0/s1
InChIKeySHHUGBCKSBLJSS-UNJUUPHPSA-N
XLogP2.34
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.34
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

(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
N-[(4S,6Z)-4-(5-amino-2-fluorophenyl)-6-(2-hydroxyethylidene)-4-methyl-5H-1,3-thiazin-2-yl]benzamide
CID 58376971
(4S)-4-(5-amino-2-fluorophenyl)-6-(2-fluoropropan-2-yl)-4-methyl-1,3-thiazin-2-amine
CID 89097539
(5R)-5-(5-amino-2-fluorophenyl)-2-ethyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 89095033
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
(6S)-6-(5-amino-2-fluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 141279779
(4S,5S,6S)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 126488035
(1S,5S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488038
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-1-(5-chloro-2H-pyrrol-3-yl)ethanone
CID 58057464
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-3-chloro-1-methylpyrazole-5-carboxamide
CID 161354874
6-[2-[3-[(4S,6Z)-2-amino-6-(2-hydroxy-2-methylpropylidene)-4-methyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 58377095
(1S,5S,6S,7S)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145015765

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol?
The IUPAC name of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol (CID 58377103) is (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol.
What is the SMILES notation for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol?
The canonical SMILES for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol is C/C(CO)=C1\C[C@@](C)(c2cc(N)ccc2F)N=C(N)S1.
What is the InChIKey of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol?
The InChIKey is SHHUGBCKSBLJSS-UNJUUPHPSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-8(7-19)12-6-14(2,18-13(17)20-12)10-5-9(16)3-4-11(10)15/h3-5,19H,6-7,16H2,1-2H3,(H2,17,18)/b12-8-/t14-/m0/s1.
What are the key properties of (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol?
(2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4S)-2-amino-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-thiazin-6-ylidene]propan-1-ol is sourced from PubChem (CID 58377103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).