4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid

C16H19FN2O6S — CID 86715897

IUPAC4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
SMILESCOC(=O)NC1=N[C@](C)(c2cc(C(=O)O)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C16H19FN2O6S/c1-15(2)13(18-14(22)25-4)19-16(3,8-26(15,23)24)10-7-9(12(20)21)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21)(H,18,19,22)/t16-/m0/s1
InChIKeyATVQSOJFLPILAF-INIZCTEOSA-N
MW386.40 g/mol
LogP1.70
Rot. Bonds2

About 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid

4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid (PubChem CID 86715897) has the molecular formula C16H19FN2O6S and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
PubChem CID86715897
Molecular FormulaC16H19FN2O6S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
SMILESCOC(=O)NC1=N[C@](C)(c2cc(C(=O)O)ccc2F)CS(=O)(=O)C1(C)C
InChIInChI=1S/C16H19FN2O6S/c1-15(2)13(18-14(22)25-4)19-16(3,8-26(15,23)24)10-7-9(12(20)21)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21)(H,18,19,22)/t16-/m0/s1
InChIKeyATVQSOJFLPILAF-INIZCTEOSA-N
XLogP1.70
TPSA122.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
tert-butyl N-[(1S,3S)-3-(2-fluoro-5-iodophenyl)-3-(fluoromethyl)-6,6-dimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-yl]carbamate
CID 140846152
tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 118568275
tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
CID 86715899
tert-butyl N-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
[(6R,8R)-8-(2-fluoro-5-iodophenyl)-8-methyl-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-yl]carbamic acid
CID 122575087
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
tert-butyl N-[(7R)-7-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 142379276

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid (CID 86715897) is 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid is COC(=O)NC1=N[C@](C)(c2cc(C(=O)O)ccc2F)CS(=O)(=O)C1(C)C.
What is the InChIKey of 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid?
The InChIKey is ATVQSOJFLPILAF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19FN2O6S/c1-15(2)13(18-14(22)25-4)19-16(3,8-26(15,23)24)10-7-9(12(20)21)5-6-11(10)17/h5-7H,8H2,1-4H3,(H,20,21)(H,18,19,22)/t16-/m0/s1.
What are the key properties of 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid?
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid is sourced from PubChem (CID 86715897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).