N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide

C16H16ClN3O3S — CID 16953899

IUPACN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O3S/c1-3-22-7-6-20-13-5-4-11(17)9-14(13)24-16(20)18-15(21)12-8-10(2)23-19-12/h4-5,8-9H,3,6-7H2,1-2H3/b18-16-
InChIKeyQBLIAECBMFKVAP-VLGSPTGOSA-N
MW365.84 g/mol
LogP3.43
Rot. Bonds5

About N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 16953899) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID16953899
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC NameN-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O3S/c1-3-22-7-6-20-13-5-4-11(17)9-14(13)24-16(20)18-15(21)12-8-10(2)23-19-12/h4-5,8-9H,3,6-7H2,1-2H3/b18-16-
InChIKeyQBLIAECBMFKVAP-VLGSPTGOSA-N
XLogP3.43
TPSA69.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.43
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

5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880036
5-methyl-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-3-carboxamide
CID 16954020
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937285
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 3681664
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 3598018
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880033
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43938197
N-[3-(2-ethoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952488
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3576950

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide (CID 16953899) is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide is CCOCCn1/c(=N/C(=O)c2cc(C)on2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is QBLIAECBMFKVAP-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-3-22-7-6-20-13-5-4-11(17)9-14(13)24-16(20)18-15(21)12-8-10(2)23-19-12/h4-5,8-9H,3,6-7H2,1-2H3/b18-16-.
What are the key properties of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide?
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 365.84 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 16953899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).