N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

C27H26N4O6S2 — CID 44945956

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C27H26N4O6S2/c1-35-21-7-3-19(4-8-21)18-28-31(27-29-24-12-9-22(36-2)17-25(24)38-27)26(32)20-5-10-23(11-6-20)39(33,34)30-13-15-37-16-14-30/h3-12,17-18H,13-16H2,1-2H3/b28-18+
InChIKeyNQWBVDWQHZPODR-MTDXEUNCSA-N
MW566.66 g/mol
LogP4.02
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44945956) has the molecular formula C27H26N4O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID44945956
Molecular FormulaC27H26N4O6S2
Molecular Weight566.66 g/mol
Exact Mass566.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C27H26N4O6S2/c1-35-21-7-3-19(4-8-21)18-28-31(27-29-24-12-9-22(36-2)17-25(24)38-27)26(32)20-5-10-23(11-6-20)39(33,34)30-13-15-37-16-14-30/h3-12,17-18H,13-16H2,1-2H3/b28-18+
InChIKeyNQWBVDWQHZPODR-MTDXEUNCSA-N
XLogP4.02
TPSA110.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 44945861
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945122
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44941526
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44945982
4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943547
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945807
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44942210
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44945998
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945595
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946162
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (CID 44945956) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is NQWBVDWQHZPODR-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H26N4O6S2/c1-35-21-7-3-19(4-8-21)18-28-31(27-29-24-12-9-22(36-2)17-25(24)38-27)26(32)20-5-10-23(11-6-20)39(33,34)30-13-15-37-16-14-30/h3-12,17-18H,13-16H2,1-2H3/b28-18+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 566.66 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44945956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).