methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C14H12N4O3S2 — CID 43940937

IUPACmethyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2snnc2C)sc2ccccc21
InChIInChI=1S/C14H12N4O3S2/c1-8-12(23-17-16-8)13(20)15-14-18(7-11(19)21-2)9-5-3-4-6-10(9)22-14/h3-6H,7H2,1-2H3/b15-14-
InChIKeyOLARQVUVLVKQHE-PFONDFGASA-N
MW348.41 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43940937) has the molecular formula C14H12N4O3S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43940937
Molecular FormulaC14H12N4O3S2
Molecular Weight348.41 g/mol
Exact Mass348.04
IUPAC Namemethyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2snnc2C)sc2ccccc21
InChIInChI=1S/C14H12N4O3S2/c1-8-12(23-17-16-8)13(20)15-14-18(7-11(19)21-2)9-5-3-4-6-10(9)22-14/h3-6H,7H2,1-2H3/b15-14-
InChIKeyOLARQVUVLVKQHE-PFONDFGASA-N
XLogP1.78
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941370
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
ethyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941120
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
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
methyl 2-[2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939797
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
methyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3682903
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43940937) is methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2snnc2C)sc2ccccc21.
What is the InChIKey of methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is OLARQVUVLVKQHE-PFONDFGASA-N. The full InChI is InChI=1S/C14H12N4O3S2/c1-8-12(23-17-16-8)13(20)15-14-18(7-11(19)21-2)9-5-3-4-6-10(9)22-14/h3-6H,7H2,1-2H3/b15-14-.
What are the key properties of methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 348.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43940937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).