methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C24H28N2O4S — CID 5081786

IUPACmethyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H28N2O4S/c1-6-30-14-13-26-19-12-9-17(22(28)29-5)15-20(19)31-23(26)25-21(27)16-7-10-18(11-8-16)24(2,3)4/h7-12,15H,6,13-14H2,1-5H3/b25-23-
InChIKeyYZMXIXSKJDXXNO-BZZOAKBMSA-N
MW440.57 g/mol
LogP4.56
Rot. Bonds6

About methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 5081786) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID5081786
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namemethyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C24H28N2O4S/c1-6-30-14-13-26-19-12-9-17(22(28)29-5)15-20(19)31-23(26)25-21(27)16-7-10-18(11-8-16)24(2,3)4/h7-12,15H,6,13-14H2,1-5H3/b25-23-
InChIKeyYZMXIXSKJDXXNO-BZZOAKBMSA-N
XLogP4.56
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
methyl 3-(2-ethoxyethyl)-2-(1-methylimidazole-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938152
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 5081786) is methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YZMXIXSKJDXXNO-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-30-14-13-26-19-12-9-17(22(28)29-5)15-20(19)31-23(26)25-21(27)16-7-10-18(11-8-16)24(2,3)4/h7-12,15H,6,13-14H2,1-5H3/b25-23-.
What are the key properties of methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5081786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).