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

C18H12ClFN2O3S2 — CID 54549808

IUPAC2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)ccc(Cl)c3s2)C1=O
InChIInChI=1S/C18H12ClFN2O3S2/c19-9-5-6-10(20)16-17(9)27-14(21-16)8-22-11-3-1-2-4-12(11)26-13(18(22)25)7-15(23)24/h1-6,13H,7-8H2,(H,23,24)
InChIKeyZJCUULFRDPZOCN-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.57
Rot. Bonds4

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

2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54549808) has the molecular formula C18H12ClFN2O3S2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54549808
Molecular FormulaC18H12ClFN2O3S2
Molecular Weight422.89 g/mol
Exact Mass422.00
IUPAC Name2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)ccc(Cl)c3s2)C1=O
InChIInChI=1S/C18H12ClFN2O3S2/c19-9-5-6-10(20)16-17(9)27-14(21-16)8-22-11-3-1-2-4-12(11)26-13(18(22)25)7-15(23)24/h1-6,13H,7-8H2,(H,23,24)
InChIKeyZJCUULFRDPZOCN-UHFFFAOYSA-N
XLogP4.57
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54549808) is 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)ccc(Cl)c3s2)C1=O.
What is the InChIKey of 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is ZJCUULFRDPZOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3S2/c19-9-5-6-10(20)16-17(9)27-14(21-16)8-22-11-3-1-2-4-12(11)26-13(18(22)25)7-15(23)24/h1-6,13H,7-8H2,(H,23,24).
What are the key properties of 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 422.89 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54549808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).