(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate

C18H15Cl2NO6S — CID 70030073

IUPAC(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate
SMILESCC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1ccc(Cl)cc1Cl)S2(=O)=O
InChIInChI=1S/C18H15Cl2NO6S/c1-9(2)13-6-11(22)7-15-16(13)17(23)21(28(15,25)26)8-27-18(24)12-4-3-10(19)5-14(12)20/h3-7,9,22H,8H2,1-2H3
InChIKeyBVWVXYLZSHKBAS-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.78
Rot. Bonds4

About (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate

(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate (PubChem CID 70030073) has the molecular formula C18H15Cl2NO6S and a molecular weight of 444.29 g/mol. Its IUPAC name is (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate
PubChem CID70030073
Molecular FormulaC18H15Cl2NO6S
Molecular Weight444.29 g/mol
Exact Mass443.00
IUPAC Name(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate
SMILESCC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1ccc(Cl)cc1Cl)S2(=O)=O
InChIInChI=1S/C18H15Cl2NO6S/c1-9(2)13-6-11(22)7-15-16(13)17(23)21(28(15,25)26)8-27-18(24)12-4-3-10(19)5-14(12)20/h3-7,9,22H,8H2,1-2H3
InChIKeyBVWVXYLZSHKBAS-UHFFFAOYSA-N
XLogP3.78
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate?
The IUPAC name of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate (CID 70030073) is (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate.
What is the SMILES notation for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate?
The canonical SMILES for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate is CC(C)c1cc(O)cc2c1C(=O)N(COC(=O)c1ccc(Cl)cc1Cl)S2(=O)=O.
What is the InChIKey of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate?
The InChIKey is BVWVXYLZSHKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO6S/c1-9(2)13-6-11(22)7-15-16(13)17(23)21(28(15,25)26)8-27-18(24)12-4-3-10(19)5-14(12)20/h3-7,9,22H,8H2,1-2H3.
What are the key properties of (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate?
(6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate has a molecular weight of 444.29 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 70030073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).