methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C23H27N3O3S — CID 40997015

IUPACmethyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N(C)C)cc1)n2CC(=O)OC
InChIInChI=1S/C23H27N3O3S/c1-5-6-7-16-8-13-19-20(14-16)30-23(26(19)15-21(27)29-4)24-22(28)17-9-11-18(12-10-17)25(2)3/h8-14H,5-7,15H2,1-4H3/b24-23-
InChIKeyANOLVTBYZUMAJB-VHXPQNKSSA-N
MW425.55 g/mol
LogP4.03
Rot. Bonds7

About methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997015) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40997015
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Namemethyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N(C)C)cc1)n2CC(=O)OC
InChIInChI=1S/C23H27N3O3S/c1-5-6-7-16-8-13-19-20(14-16)30-23(26(19)15-21(27)29-4)24-22(28)17-9-11-18(12-10-17)25(2)3/h8-14H,5-7,15H2,1-4H3/b24-23-
InChIKeyANOLVTBYZUMAJB-VHXPQNKSSA-N
XLogP4.03
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-butyl-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43980878
methyl 2-[6-butyl-2-(5-chlorothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996668
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
4-(dimethylamino)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984153
methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941370
methyl 2-[2-(4-bromobenzoyl)imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996513
ethyl 2-[6-butyl-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40996495
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
ethyl 2-[6-acetamido-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5098218
methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941390
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3347818
ethyl 2-[6-butyl-2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121045487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40997015) is methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1ccc(N(C)C)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ANOLVTBYZUMAJB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-6-7-16-8-13-19-20(14-16)30-23(26(19)15-21(27)29-4)24-22(28)17-9-11-18(12-10-17)25(2)3/h8-14H,5-7,15H2,1-4H3/b24-23-.
What are the key properties of methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 425.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).