2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate

C54H48N4O10S2 — CID 158711020

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCCNc1cc(O)c(C(=O)c2ccccc2C(=O)O)cc1C.CCNc1cc2oc(=O)c(-c3nc4ccccc4s3)c(-c3ccccc3C(=O)O)c2cc1C.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C26H20N2O4S.C17H17NO4.C11H11NO2S/c1-3-27-19-13-20-17(12-14(19)2)22(15-8-4-5-9-16(15)25(29)30)23(26(31)32-20)24-28-18-10-6-7-11-21(18)33-24;1-3-18-14-9-15(19)13(8-10(14)2)16(20)11-6-4-5-7-12(11)17(21)22;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h4-13,27H,3H2,1-2H3,(H,29,30);4-9,18-19H,3H2,1-2H3,(H,21,22);3-6H,2,7H2,1H3
InChIKeyIISHMFWLEMDIDK-UHFFFAOYSA-N
MW977.13 g/mol
LogP11.64
Rot. Bonds13

About 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate

2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate (PubChem CID 158711020) has the molecular formula C54H48N4O10S2 and a molecular weight of 977.13 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate
PubChem CID158711020
Molecular FormulaC54H48N4O10S2
Molecular Weight977.13 g/mol
Exact Mass976.28
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCCNc1cc(O)c(C(=O)c2ccccc2C(=O)O)cc1C.CCNc1cc2oc(=O)c(-c3nc4ccccc4s3)c(-c3ccccc3C(=O)O)c2cc1C.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C26H20N2O4S.C17H17NO4.C11H11NO2S/c1-3-27-19-13-20-17(12-14(19)2)22(15-8-4-5-9-16(15)25(29)30)23(26(31)32-20)24-28-18-10-6-7-11-21(18)33-24;1-3-18-14-9-15(19)13(8-10(14)2)16(20)11-6-4-5-7-12(11)17(21)22;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h4-13,27H,3H2,1-2H3,(H,29,30);4-9,18-19H,3H2,1-2H3,(H,21,22);3-6H,2,7H2,1H3
InChIKeyIISHMFWLEMDIDK-UHFFFAOYSA-N
XLogP11.64
TPSA218.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.13
LogP ≤ 511.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate (CID 158711020) is 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate is CCNc1cc(O)c(C(=O)c2ccccc2C(=O)O)cc1C.CCNc1cc2oc(=O)c(-c3nc4ccccc4s3)c(-c3ccccc3C(=O)O)c2cc1C.CCOC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The InChIKey is IISHMFWLEMDIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S.C17H17NO4.C11H11NO2S/c1-3-27-19-13-20-17(12-14(19)2)22(15-8-4-5-9-16(15)25(29)30)23(26(31)32-20)24-28-18-10-6-7-11-21(18)33-24;1-3-18-14-9-15(19)13(8-10(14)2)16(20)11-6-4-5-7-12(11)17(21)22;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h4-13,27H,3H2,1-2H3,(H,29,30);4-9,18-19H,3H2,1-2H3,(H,21,22);3-6H,2,7H2,1H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate has a molecular weight of 977.13 g/mol, XLogP of 11.64, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-7-(ethylamino)-6-methyl-2-oxochromen-4-yl]benzoic acid;2-[4-(ethylamino)-2-hydroxy-5-methylbenzoyl]benzoic acid;ethyl 2-(1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 158711020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).