2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate

C52H44N4O10S2 — CID 161284937

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2ccccc2s1.CN(C)c1ccc(C(=O)c2ccccc2)c(O)c1.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.O=C=O
InChIInChI=1S/C25H18N2O4S.C15H15NO2.C11H11NO2S.CO2/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29;1-16(2)12-8-9-13(14(17)10-12)15(18)11-6-4-3-5-7-11;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10;2-1-3/h3-13H,1-2H3,(H,28,29);3-10,17H,1-2H3;3-6H,2,7H2,1H3;
InChIKeyVFOXUZLVOHZRFU-UHFFFAOYSA-N
MW949.08 g/mol
LogP10.01
Rot. Bonds10

About 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate

2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate (PubChem CID 161284937) has the molecular formula C52H44N4O10S2 and a molecular weight of 949.08 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate
PubChem CID161284937
Molecular FormulaC52H44N4O10S2
Molecular Weight949.08 g/mol
Exact Mass948.25
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2ccccc2s1.CN(C)c1ccc(C(=O)c2ccccc2)c(O)c1.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.O=C=O
InChIInChI=1S/C25H18N2O4S.C15H15NO2.C11H11NO2S.CO2/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29;1-16(2)12-8-9-13(14(17)10-12)15(18)11-6-4-3-5-7-11;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10;2-1-3/h3-13H,1-2H3,(H,28,29);3-10,17H,1-2H3;3-6H,2,7H2,1H3;
InChIKeyVFOXUZLVOHZRFU-UHFFFAOYSA-N
XLogP10.01
TPSA197.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.08
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate (CID 161284937) is 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2ccccc2s1.CN(C)c1ccc(C(=O)c2ccccc2)c(O)c1.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c(-c3nc4ccccc4s3)c(=O)oc2c1.O=C=O.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The InChIKey is VFOXUZLVOHZRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S.C15H15NO2.C11H11NO2S.CO2/c1-27(2)14-11-12-17-19(13-14)31-25(30)22(23-26-18-9-5-6-10-20(18)32-23)21(17)15-7-3-4-8-16(15)24(28)29;1-16(2)12-8-9-13(14(17)10-12)15(18)11-6-4-3-5-7-11;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10;2-1-3/h3-13H,1-2H3,(H,28,29);3-10,17H,1-2H3;3-6H,2,7H2,1H3;.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate has a molecular weight of 949.08 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-2-oxochromen-4-yl]benzoic acid;carbon dioxide;[4-(dimethylamino)-2-hydroxyphenyl]-phenylmethanone;ethyl 2-(1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 161284937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).