2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C18H11Cl3N2O4S — CID 19044480

IUPAC2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(Cl)cc(Cl)c3s2)C1=O
InChIInChI=1S/C18H11Cl3N2O4S/c19-8-1-2-13-12(5-8)23(18(26)14(27-13)6-16(24)25)7-15-22-11-4-9(20)3-10(21)17(11)28-15/h1-5,14H,6-7H2,(H,24,25)
InChIKeyKQKQYBSFWRKAGX-UHFFFAOYSA-N
MW457.72 g/mol
LogP5.03
Rot. Bonds4

About 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044480) has the molecular formula C18H11Cl3N2O4S and a molecular weight of 457.72 g/mol. Its IUPAC name is 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044480
Molecular FormulaC18H11Cl3N2O4S
Molecular Weight457.72 g/mol
Exact Mass455.95
IUPAC Name2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(Cl)cc(Cl)c3s2)C1=O
InChIInChI=1S/C18H11Cl3N2O4S/c19-8-1-2-13-12(5-8)23(18(26)14(27-13)6-16(24)25)7-15-22-11-4-9(20)3-10(21)17(11)28-15/h1-5,14H,6-7H2,(H,24,25)
InChIKeyKQKQYBSFWRKAGX-UHFFFAOYSA-N
XLogP5.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 19044480) is 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(Cl)cc(Cl)c3s2)C1=O.
What is the InChIKey of 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is KQKQYBSFWRKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N2O4S/c19-8-1-2-13-12(5-8)23(18(26)14(27-13)6-16(24)25)7-15-22-11-4-9(20)3-10(21)17(11)28-15/h1-5,14H,6-7H2,(H,24,25).
What are the key properties of 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 457.72 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).