1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea

C23H21N3O9S — CID 171352456

IUPAC1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1
InChIInChI=1S/C23H21N3O9S/c1-4-10(27)8-24-22(32)26-23-25-11-6-5-9(7-12(11)36-23)18-15(29)14(28)13-19(33-2)16(30)17(31)21(34-3)20(13)35-18/h5-7,29-31H,4,8H2,1-3H3,(H2,24,25,26,32)
InChIKeyMRGBLPQQHOOJIK-UHFFFAOYSA-N
MW515.50 g/mol
LogP3.30
Rot. Bonds7

About 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea

1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 171352456) has the molecular formula C23H21N3O9S and a molecular weight of 515.50 g/mol. Its IUPAC name is 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID171352456
Molecular FormulaC23H21N3O9S
Molecular Weight515.50 g/mol
Exact Mass515.10
IUPAC Name1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea
SMILESCCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1
InChIInChI=1S/C23H21N3O9S/c1-4-10(27)8-24-22(32)26-23-25-11-6-5-9(7-12(11)36-23)18-15(29)14(28)13-19(33-2)16(30)17(31)21(34-3)20(13)35-18/h5-7,29-31H,4,8H2,1-3H3,(H2,24,25,26,32)
InChIKeyMRGBLPQQHOOJIK-UHFFFAOYSA-N
XLogP3.30
TPSA180.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea (CID 171352456) is 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea is CCC(=O)CNC(=O)Nc1nc2ccc(-c3oc4c(OC)c(O)c(O)c(OC)c4c(=O)c3O)cc2s1.
What is the InChIKey of 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is MRGBLPQQHOOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O9S/c1-4-10(27)8-24-22(32)26-23-25-11-6-5-9(7-12(11)36-23)18-15(29)14(28)13-19(33-2)16(30)17(31)21(34-3)20(13)35-18/h5-7,29-31H,4,8H2,1-3H3,(H2,24,25,26,32).
What are the key properties of 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea?
1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 515.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxobutyl)-3-[6-(3,6,7-trihydroxy-5,8-dimethoxy-4-oxochromen-2-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 171352456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).