methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C18H20N4O3S2 — CID 43941370

IUPACmethyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1snnc1C)n2CC(=O)OC
InChIInChI=1S/C18H20N4O3S2/c1-4-5-6-12-7-8-13-14(9-12)26-18(22(13)10-15(23)25-3)19-17(24)16-11(2)20-21-27-16/h7-9H,4-6,10H2,1-3H3/b19-18-
InChIKeyYNIRLJWZXHOBOC-HNENSFHCSA-N
MW404.52 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941370) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941370
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Namemethyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)c1snnc1C)n2CC(=O)OC
InChIInChI=1S/C18H20N4O3S2/c1-4-5-6-12-7-8-13-14(9-12)26-18(22(13)10-15(23)25-3)19-17(24)16-11(2)20-21-27-16/h7-9H,4-6,10H2,1-3H3/b19-18-
InChIKeyYNIRLJWZXHOBOC-HNENSFHCSA-N
XLogP3.12
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940937
methyl 2-[6-butyl-2-(5-chlorothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996668
methyl 2-[6-butyl-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40997015
methyl 2-[6-butyl-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43980878
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408
4-methyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiadiazole-5-carboxamide
CID 43945653
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597
methyl 2-[2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43941039
methyl 2-[6-butyl-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941370) is methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)c1snnc1C)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is YNIRLJWZXHOBOC-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-4-5-6-12-7-8-13-14(9-12)26-18(22(13)10-15(23)25-3)19-17(24)16-11(2)20-21-27-16/h7-9H,4-6,10H2,1-3H3/b19-18-.
What are the key properties of methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 404.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-butyl-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).