[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C19H14ClF2N3O3S — CID 55527982

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H14ClF2N3O3S/c20-10-5-6-14-12(7-10)24-18(27)15(29-14)8-17(26)28-9-16-23-11-3-1-2-4-13(11)25(16)19(21)22/h1-7,15,19H,8-9H2,(H,24,27)
InChIKeyACJGABXCRXADFX-UHFFFAOYSA-N
MW437.86 g/mol
LogP4.63
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55527982) has the molecular formula C19H14ClF2N3O3S and a molecular weight of 437.86 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55527982
Molecular FormulaC19H14ClF2N3O3S
Molecular Weight437.86 g/mol
Exact Mass437.04
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C19H14ClF2N3O3S/c20-10-5-6-14-12(7-10)24-18(27)15(29-14)8-17(26)28-9-16-23-11-3-1-2-4-13(11)25(16)19(21)22/h1-7,15,19H,8-9H2,(H,24,27)
InChIKeyACJGABXCRXADFX-UHFFFAOYSA-N
XLogP4.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55527982) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(CC1Sc2ccc(Cl)cc2NC1=O)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is ACJGABXCRXADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3S/c20-10-5-6-14-12(7-10)24-18(27)15(29-14)8-17(26)28-9-16-23-11-3-1-2-4-13(11)25(16)19(21)22/h1-7,15,19H,8-9H2,(H,24,27).
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 437.86 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55527982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).