2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid

C18H11ClFN3O4S — CID 139794881

IUPAC2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3s2)c(=O)c2ccc(F)cc21
InChIInChI=1S/C18H11ClFN3O4S/c19-9-1-4-14-12(5-9)21-15(28-14)7-23-17(26)11-3-2-10(20)6-13(11)22(18(23)27)8-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyIAVMGXRFRNHLDF-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid

2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid (PubChem CID 139794881) has the molecular formula C18H11ClFN3O4S and a molecular weight of 419.82 g/mol. Its IUPAC name is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
PubChem CID139794881
Molecular FormulaC18H11ClFN3O4S
Molecular Weight419.82 g/mol
Exact Mass419.01
IUPAC Name2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3s2)c(=O)c2ccc(F)cc21
InChIInChI=1S/C18H11ClFN3O4S/c19-9-1-4-14-12(5-9)21-15(28-14)7-23-17(26)11-3-2-10(20)6-13(11)22(18(23)27)8-16(24)25/h1-6H,7-8H2,(H,24,25)
InChIKeyIAVMGXRFRNHLDF-UHFFFAOYSA-N
XLogP2.70
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid (CID 139794881) is 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid is O=C(O)Cn1c(=O)n(Cc2nc3cc(Cl)ccc3s2)c(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid?
The InChIKey is IAVMGXRFRNHLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O4S/c19-9-1-4-14-12(5-9)21-15(28-14)7-23-17(26)11-3-2-10(20)6-13(11)22(18(23)27)8-16(24)25/h1-6H,7-8H2,(H,24,25).
What are the key properties of 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid?
2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid has a molecular weight of 419.82 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]acetic acid is sourced from PubChem (CID 139794881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).