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

C21H22N2O4S — CID 4074191

IUPACmethyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-4-13-27-16-11-9-15(10-12-16)20(25)22-21-23(14-19(24)26-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-
InChIKeyPMEVDWCDVMLBKX-DQRAZIAOSA-N
MW398.48 g/mol
LogP3.80
Rot. Bonds7

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

methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4074191) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4074191
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-4-13-27-16-11-9-15(10-12-16)20(25)22-21-23(14-19(24)26-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-
InChIKeyPMEVDWCDVMLBKX-DQRAZIAOSA-N
XLogP3.80
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.80
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-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
methyl 2-[2-[4-(dipropylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4131202
methyl 2-[2-(4-butoxybenzoyl)imino-4,6-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43941998
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4074191) is methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCCCOc1ccc(C(=O)/N=c2\sc3ccccc3n2CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PMEVDWCDVMLBKX-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-4-13-27-16-11-9-15(10-12-16)20(25)22-21-23(14-19(24)26-2)17-7-5-6-8-18(17)28-21/h5-12H,3-4,13-14H2,1-2H3/b22-21-.
What are the key properties of methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 398.48 g/mol, XLogP of 3.80, 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-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4074191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).