2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

C17H13Cl2NO3S — CID 54250334

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H13Cl2NO3S/c18-11-6-5-10(7-12(11)19)9-20-13-3-1-2-4-14(13)24-15(17(20)23)8-16(21)22/h1-7,15H,8-9H2,(H,21,22)
InChIKeyQWHMBYJVGIPALZ-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.48
Rot. Bonds4

About 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid

2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 54250334) has the molecular formula C17H13Cl2NO3S and a molecular weight of 382.27 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
PubChem CID54250334
Molecular FormulaC17H13Cl2NO3S
Molecular Weight382.27 g/mol
Exact Mass381.00
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C17H13Cl2NO3S/c18-11-6-5-10(7-12(11)19)9-20-13-3-1-2-4-14(13)24-15(17(20)23)8-16(21)22/h1-7,15H,8-9H2,(H,21,22)
InChIKeyQWHMBYJVGIPALZ-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid (CID 54250334) is 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is QWHMBYJVGIPALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3S/c18-11-6-5-10(7-12(11)19)9-20-13-3-1-2-4-14(13)24-15(17(20)23)8-16(21)22/h1-7,15H,8-9H2,(H,21,22).
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid?
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 382.27 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 54250334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).