tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate

C62H76N4O10S2 — CID 158681012

IUPACtert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc(O)c(C=O)cc21.CC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4nc5ccccc5s4)cc3cc21.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C30H34N2O4S.C21H31NO4.C11H11NO2S/c1-18-17-30(5,6)32(13-9-12-26(33)36-29(2,3)4)23-16-24-19(14-20(18)23)15-21(28(34)35-24)27-31-22-10-7-8-11-25(22)37-27;1-14-12-21(5,6)22(9-7-8-19(25)26-20(2,3)4)17-11-18(24)15(13-23)10-16(14)17;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h7-8,10-11,14-16,18H,9,12-13,17H2,1-6H3;10-11,13-14,24H,7-9,12H2,1-6H3;3-6H,2,7H2,1H3
InChIKeyIFCYEWJMAKWRHG-UHFFFAOYSA-N
MW1101.44 g/mol
LogP14.10
Rot. Bonds13

About tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate (PubChem CID 158681012) has the molecular formula C62H76N4O10S2 and a molecular weight of 1101.44 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate
PubChem CID158681012
Molecular FormulaC62H76N4O10S2
Molecular Weight1101.44 g/mol
Exact Mass1100.50
IUPAC Nametert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate
SMILESCC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc(O)c(C=O)cc21.CC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4nc5ccccc5s4)cc3cc21.CCOC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C30H34N2O4S.C21H31NO4.C11H11NO2S/c1-18-17-30(5,6)32(13-9-12-26(33)36-29(2,3)4)23-16-24-19(14-20(18)23)15-21(28(34)35-24)27-31-22-10-7-8-11-25(22)37-27;1-14-12-21(5,6)22(9-7-8-19(25)26-20(2,3)4)17-11-18(24)15(13-23)10-16(14)17;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h7-8,10-11,14-16,18H,9,12-13,17H2,1-6H3;10-11,13-14,24H,7-9,12H2,1-6H3;3-6H,2,7H2,1H3
InChIKeyIFCYEWJMAKWRHG-UHFFFAOYSA-N
XLogP14.10
TPSA178.67 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.44
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate (CID 158681012) is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate is CC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc(O)c(C=O)cc21.CC1CC(C)(C)N(CCCC(=O)OC(C)(C)C)c2cc3oc(=O)c(-c4nc5ccccc5s4)cc3cc21.CCOC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
The InChIKey is IFCYEWJMAKWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S.C21H31NO4.C11H11NO2S/c1-18-17-30(5,6)32(13-9-12-26(33)36-29(2,3)4)23-16-24-19(14-20(18)23)15-21(28(34)35-24)27-31-22-10-7-8-11-25(22)37-27;1-14-12-21(5,6)22(9-7-8-19(25)26-20(2,3)4)17-11-18(24)15(13-23)10-16(14)17;1-2-14-11(13)7-10-12-8-5-3-4-6-9(8)15-10/h7-8,10-11,14-16,18H,9,12-13,17H2,1-6H3;10-11,13-14,24H,7-9,12H2,1-6H3;3-6H,2,7H2,1H3.
What are the key properties of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate?
tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate has a molecular weight of 1101.44 g/mol, XLogP of 14.10, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoate;tert-butyl 4-(6-formyl-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanoate;ethyl 2-(1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 158681012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).