2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C19H14F2N2O3S2 — CID 54064322

IUPAC2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)SC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C19H14F2N2O3S2/c1-9-2-4-11-13(6-9)27-14(7-16(24)25)19(26)23(11)8-15-22-18-12(28-15)5-3-10(20)17(18)21/h2-6,14H,7-8H2,1H3,(H,24,25)
InChIKeyMBWUNMAVJPCQOQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54064322) has the molecular formula C19H14F2N2O3S2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54064322
Molecular FormulaC19H14F2N2O3S2
Molecular Weight420.46 g/mol
Exact Mass420.04
IUPAC Name2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESCc1ccc2c(c1)SC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1
InChIInChI=1S/C19H14F2N2O3S2/c1-9-2-4-11-13(6-9)27-14(7-16(24)25)19(26)23(11)8-15-22-18-12(28-15)5-3-10(20)17(18)21/h2-6,14H,7-8H2,1H3,(H,24,25)
InChIKeyMBWUNMAVJPCQOQ-UHFFFAOYSA-N
XLogP4.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid
CID 10096441
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxopyrido[3,2-b][1,4]thiazin-2-yl]acetic acid
CID 22903555
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 15292328
2-[7-ethoxy-4-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54137919
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10250677
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54224255
2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54549808
2-[4-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-6,8-dimethyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54480242
2-[4-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10253147
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propyl-1,4-benzothiazin-2-yl]acetic acid
CID 54186814
2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
CID 67861556
2-[1-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-7-methyl-2-oxo-3,4-dihydroquinolin-3-yl]acetic acid
CID 19431612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54064322) is 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is Cc1ccc2c(c1)SC(CC(=O)O)C(=O)N2Cc1nc2c(F)c(F)ccc2s1.
What is the InChIKey of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is MBWUNMAVJPCQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S2/c1-9-2-4-11-13(6-9)27-14(7-16(24)25)19(26)23(11)8-15-22-18-12(28-15)5-3-10(20)17(18)21/h2-6,14H,7-8H2,1H3,(H,24,25).
What are the key properties of 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 420.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54064322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).