methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate

C20H19ClN2O3S — CID 142713463

IUPACmethyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(CCl)cc2)sc2ccccc21
InChIInChI=1S/C20H19ClN2O3S/c1-3-15(19(25)26-2)23-16-6-4-5-7-17(16)27-20(23)22-18(24)14-10-8-13(12-21)9-11-14/h4-11,15H,3,12H2,1-2H3/b22-20-
InChIKeyFMCPOMLPQRNPFA-XDOYNYLZSA-N
MW402.90 g/mol
LogP4.31
Rot. Bonds5

About methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate

methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 142713463) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
PubChem CID142713463
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Namemethyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(CCl)cc2)sc2ccccc21
InChIInChI=1S/C20H19ClN2O3S/c1-3-15(19(25)26-2)23-16-6-4-5-7-17(16)27-20(23)22-18(24)14-10-8-13(12-21)9-11-14/h4-11,15H,3,12H2,1-2H3/b22-20-
InChIKeyFMCPOMLPQRNPFA-XDOYNYLZSA-N
XLogP4.31
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
methyl 2-[2-(4-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]butanoate
CID 89461518
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate (CID 142713463) is methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(CCl)cc2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is FMCPOMLPQRNPFA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-15(19(25)26-2)23-16-6-4-5-7-17(16)27-20(23)22-18(24)14-10-8-13(12-21)9-11-14/h4-11,15H,3,12H2,1-2H3/b22-20-.
What are the key properties of methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate?
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 402.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 142713463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).