ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate

C25H21BrClN3O4S — CID 142441573

IUPACethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)c(-c2ccc(Br)c(Cl)c2)cc1=O
InChIInChI=1S/C25H21BrClN3O4S/c1-2-34-24(32)17-14-30(21(13-22(17)31)15-3-5-18(26)19(27)11-15)16-4-6-20-23(12-16)35-25(28-20)29-7-9-33-10-8-29/h3-6,11-14H,2,7-10H2,1H3
InChIKeyGSFXMQSHGFGLLU-UHFFFAOYSA-N
MW574.88 g/mol
LogP5.54
Rot. Bonds5

About ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate

ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate (PubChem CID 142441573) has the molecular formula C25H21BrClN3O4S and a molecular weight of 574.88 g/mol. Its IUPAC name is ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
PubChem CID142441573
Molecular FormulaC25H21BrClN3O4S
Molecular Weight574.88 g/mol
Exact Mass573.01
IUPAC Nameethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)c(-c2ccc(Br)c(Cl)c2)cc1=O
InChIInChI=1S/C25H21BrClN3O4S/c1-2-34-24(32)17-14-30(21(13-22(17)31)15-3-5-18(26)19(27)11-15)16-4-6-20-23(12-16)35-25(28-20)29-7-9-33-10-8-29/h3-6,11-14H,2,7-10H2,1H3
InChIKeyGSFXMQSHGFGLLU-UHFFFAOYSA-N
XLogP5.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate (CID 142441573) is ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc3nc(N4CCOCC4)sc3c2)c(-c2ccc(Br)c(Cl)c2)cc1=O.
What is the InChIKey of ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
The InChIKey is GSFXMQSHGFGLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O4S/c1-2-34-24(32)17-14-30(21(13-22(17)31)15-3-5-18(26)19(27)11-15)16-4-6-20-23(12-16)35-25(28-20)29-7-9-33-10-8-29/h3-6,11-14H,2,7-10H2,1H3.
What are the key properties of ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate?
ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate has a molecular weight of 574.88 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-bromo-3-chlorophenyl)-1-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 142441573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).