N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide

C26H27N3O5S2 — CID 40886670

IUPACN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21
InChIInChI=1S/C26H27N3O5S2/c1-4-34-17-16-29-24-22(33-3)10-7-11-23(24)35-26(29)27-25(30)20-8-5-6-9-21(20)28-36(31,32)19-14-12-18(2)13-15-19/h5-15,28H,4,16-17H2,1-3H3/b27-26-
InChIKeyVELXCNUTRXGKST-RQZHXJHFSA-N
MW525.65 g/mol
LogP4.60
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 40886670) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID40886670
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC NameN-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21
InChIInChI=1S/C26H27N3O5S2/c1-4-34-17-16-29-24-22(33-3)10-7-11-23(24)35-26(29)27-25(30)20-8-5-6-9-21(20)28-36(31,32)19-14-12-18(2)13-15-19/h5-15,28H,4,16-17H2,1-3H3/b27-26-
InChIKeyVELXCNUTRXGKST-RQZHXJHFSA-N
XLogP4.60
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 43979952
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886087
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4113944
methyl 2-[4,5-dichloro-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942200
methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942198
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045406

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide (CID 40886670) is N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2cccc(OC)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is VELXCNUTRXGKST-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-4-34-17-16-29-24-22(33-3)10-7-11-23(24)35-26(29)27-25(30)20-8-5-6-9-21(20)28-36(31,32)19-14-12-18(2)13-15-19/h5-15,28H,4,16-17H2,1-3H3/b27-26-.
What are the key properties of N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide?
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 525.65 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 40886670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).