N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide

C23H22N4O5S — CID 43945835

IUPACN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H22N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h1,5-8,14-15H,4,9-13H2,2H3/b24-23-
InChIKeyBVPCUZHENUKIOQ-VHXPQNKSSA-N
MW466.52 g/mol
LogP3.22
Rot. Bonds6

About N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43945835) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID43945835
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21
InChIInChI=1S/C23H22N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h1,5-8,14-15H,4,9-13H2,2H3/b24-23-
InChIKeyBVPCUZHENUKIOQ-VHXPQNKSSA-N
XLogP3.22
TPSA99.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide
CID 43943439
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methyl-3-nitrobenzamide
CID 43945246
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43940929
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044195
4-morpholin-4-ylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4149283
methyl 3-(2-methoxyethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938427
5-bromo-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4123909
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide (CID 43945835) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide is C#CCn1/c(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is BVPCUZHENUKIOQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-3-9-26-19-8-6-17(32-4-2)15-21(19)33-23(26)24-22(28)16-5-7-18(20(14-16)27(29)30)25-10-12-31-13-11-25/h1,5-8,14-15H,4,9-13H2,2H3/b24-23-.
What are the key properties of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide?
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 466.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43945835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).