2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride

C23H23BrCl2N4O3S — CID 67825648

IUPAC2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride
SMILESCl.O=C(Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12)OCCN1CCOCC1
InChIInChI=1S/C23H22BrClN4O3S.ClH/c24-15-1-4-21-19(11-15)26-22(33-21)14-29-20-3-2-16(25)12-17(20)18(27-29)13-23(30)32-10-7-28-5-8-31-9-6-28;/h1-4,11-12H,5-10,13-14H2;1H
InChIKeyKAJDGJPVEGRXIG-UHFFFAOYSA-N
MW586.34 g/mol
LogP4.95
Rot. Bonds7

About 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride

2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride (PubChem CID 67825648) has the molecular formula C23H23BrCl2N4O3S and a molecular weight of 586.34 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride
PubChem CID67825648
Molecular FormulaC23H23BrCl2N4O3S
Molecular Weight586.34 g/mol
Exact Mass584.01
IUPAC Name2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride
SMILESCl.O=C(Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12)OCCN1CCOCC1
InChIInChI=1S/C23H22BrClN4O3S.ClH/c24-15-1-4-21-19(11-15)26-22(33-21)14-29-20-3-2-16(25)12-17(20)18(27-29)13-23(30)32-10-7-28-5-8-31-9-6-28;/h1-4,11-12H,5-10,13-14H2;1H
InChIKeyKAJDGJPVEGRXIG-UHFFFAOYSA-N
XLogP4.95
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride (CID 67825648) is 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride is Cl.O=C(Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride?
The InChIKey is KAJDGJPVEGRXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O3S.ClH/c24-15-1-4-21-19(11-15)26-22(33-21)14-29-20-3-2-16(25)12-17(20)18(27-29)13-23(30)32-10-7-28-5-8-31-9-6-28;/h1-4,11-12H,5-10,13-14H2;1H.
What are the key properties of 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride?
2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride has a molecular weight of 586.34 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-5-chloroindazol-3-yl]acetate;hydrochloride is sourced from PubChem (CID 67825648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).