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

C18H12F2N2O3S2 — CID 10250762

IUPAC2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C18H12F2N2O3S2/c19-9-5-10(20)17-11(6-9)21-15(27-17)8-22-12-3-1-2-4-13(12)26-14(18(22)25)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyMRQYBIHCQGNRPE-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.06
Rot. Bonds4

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

2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 10250762) has the molecular formula C18H12F2N2O3S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID10250762
Molecular FormulaC18H12F2N2O3S2
Molecular Weight406.44 g/mol
Exact Mass406.03
IUPAC Name2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C18H12F2N2O3S2/c19-9-5-10(20)17-11(6-9)21-15(27-17)8-22-12-3-1-2-4-13(12)26-14(18(22)25)7-16(23)24/h1-6,14H,7-8H2,(H,23,24)
InChIKeyMRQYBIHCQGNRPE-UHFFFAOYSA-N
XLogP4.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 10250762) is 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.
What is the InChIKey of 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is MRQYBIHCQGNRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O3S2/c19-9-5-10(20)17-11(6-9)21-15(27-17)8-22-12-3-1-2-4-13(12)26-14(18(22)25)7-16(23)24/h1-6,14H,7-8H2,(H,23,24).
What are the key properties of 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 406.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 10250762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).