methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate

C21H20Cl2N2O4S — CID 43941998

IUPACmethyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CC(=O)OC)cc1
InChIInChI=1S/C21H20Cl2N2O4S/c1-3-4-9-29-15-7-5-13(6-8-15)20(27)24-21-25(12-18(26)28-2)19-16(23)10-14(22)11-17(19)30-21/h5-8,10-11H,3-4,9,12H2,1-2H3/b24-21-
InChIKeyFJQRFHOURCQVLH-FLFQWRMESA-N
MW467.37 g/mol
LogP5.10
Rot. Bonds7

About methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941998) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
PubChem CID43941998
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Namemethyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CC(=O)OC)cc1
InChIInChI=1S/C21H20Cl2N2O4S/c1-3-4-9-29-15-7-5-13(6-8-15)20(27)24-21-25(12-18(26)28-2)19-16(23)10-14(22)11-17(19)30-21/h5-8,10-11H,3-4,9,12H2,1-2H3/b24-21-
InChIKeyFJQRFHOURCQVLH-FLFQWRMESA-N
XLogP5.10
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.10
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-[4,6-dichloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204726
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[4,6-dichloro-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942209
methyl 2-[4,6-dichloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41205134
ethyl 4-[4-[[4,6-dichloro-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43942122
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941820
ethyl 2-[4,6-dichloro-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203814
methyl 2-[4,6-dichloro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204712
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate (CID 43941998) is methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate is CCCCOc1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FJQRFHOURCQVLH-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-3-4-9-29-15-7-5-13(6-8-15)20(27)24-21-25(12-18(26)28-2)19-16(23)10-14(22)11-17(19)30-21/h5-8,10-11H,3-4,9,12H2,1-2H3/b24-21-.
What are the key properties of methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 467.37 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).