methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate

C16H17N5O4S — CID 43938420

IUPACmethyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H17N5O4S/c1-24-6-5-21-12-4-3-11(15(23)25-2)7-13(12)26-16(21)19-14(22)8-20-10-17-9-18-20/h3-4,7,9-10H,5-6,8H2,1-2H3/b19-16-
InChIKeyZHROQCYRKQPIGR-MNDPQUGUSA-N
MW375.41 g/mol
LogP0.85
Rot. Bonds6

About methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43938420) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID43938420
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Namemethyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C16H17N5O4S/c1-24-6-5-21-12-4-3-11(15(23)25-2)7-13(12)26-16(21)19-14(22)8-20-10-17-9-18-20/h3-4,7,9-10H,5-6,8H2,1-2H3/b19-16-
InChIKeyZHROQCYRKQPIGR-MNDPQUGUSA-N
XLogP0.85
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938582
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938285
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
methyl 2-[5,6-dimethoxy-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979644
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
methyl 3-(2-methoxyethyl)-2-(4-methylthiadiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 43938408
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
CID 43945827
methyl 2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940916

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate (CID 43938420) is methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)Cn2cncn2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZHROQCYRKQPIGR-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-24-6-5-21-12-4-3-11(15(23)25-2)7-13(12)26-16(21)19-14(22)8-20-10-17-9-18-20/h3-4,7,9-10H,5-6,8H2,1-2H3/b19-16-.
What are the key properties of methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 0.85, 6 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-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43938420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).