methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate

C16H16N4O4S2 — CID 43938408

IUPACmethyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2snnc2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H16N4O4S2/c1-9-13(26-19-18-9)14(21)17-16-20(6-7-23-2)11-5-4-10(15(22)24-3)8-12(11)25-16/h4-5,8H,6-7H2,1-3H3/b17-16-
InChIKeyNTFZVEDRRWBJDT-MSUUIHNZSA-N
MW392.46 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43938408) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID43938408
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Namemethyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2snnc2C)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H16N4O4S2/c1-9-13(26-19-18-9)14(21)17-16-20(6-7-23-2)11-5-4-10(15(22)24-3)8-12(11)25-16/h4-5,8H,6-7H2,1-3H3/b17-16-
InChIKeyNTFZVEDRRWBJDT-MSUUIHNZSA-N
XLogP2.04
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
4-methyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiadiazole-5-carboxamide
CID 43945653
methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941370
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43938424
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3648697
ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
ethyl 3-(2-methoxyethyl)-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 25318454
methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate (CID 43938408) is methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2snnc2C)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is NTFZVEDRRWBJDT-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-9-13(26-19-18-9)14(21)17-16-20(6-7-23-2)11-5-4-10(15(22)24-3)8-12(11)25-16/h4-5,8H,6-7H2,1-3H3/b17-16-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43938408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).