3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate

C22H20N2O4S — CID 1425207

IUPAC3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
SMILESCc1oc2c(C[NH+]3CCOCC3)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O4S/c1-13-19(22-23-16-4-2-3-5-18(16)29-22)20(26)14-6-7-17(25)15(21(14)28-13)12-24-8-10-27-11-9-24/h2-7,25H,8-12H2,1H3
InChIKeyVCIKTINLLZWWQO-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.87
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate

3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate (PubChem CID 1425207) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
PubChem CID1425207
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate
SMILESCc1oc2c(C[NH+]3CCOCC3)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1
InChIInChI=1S/C22H20N2O4S/c1-13-19(22-23-16-4-2-3-5-18(16)29-22)20(26)14-6-7-17(25)15(21(14)28-13)12-24-8-10-27-11-9-24/h2-7,25H,8-12H2,1H3
InChIKeyVCIKTINLLZWWQO-UHFFFAOYSA-N
XLogP1.87
TPSA79.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate (CID 1425207) is 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate is Cc1oc2c(C[NH+]3CCOCC3)c([O-])ccc2c(=O)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate?
The InChIKey is VCIKTINLLZWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13-19(22-23-16-4-2-3-5-18(16)29-22)20(26)14-6-7-17(25)15(21(14)28-13)12-24-8-10-27-11-9-24/h2-7,25H,8-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate?
3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate has a molecular weight of 408.48 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-methyl-8-(morpholin-4-ium-4-ylmethyl)-4-oxochromen-7-olate is sourced from PubChem (CID 1425207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).