methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C20H17N3O4S2 — CID 3435258

IUPACmethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17N3O4S2/c1-26-8-7-23-15-6-4-13(19(25)27-2)10-17(15)29-20(23)22-18(24)12-3-5-14-16(9-12)28-11-21-14/h3-6,9-11H,7-8H2,1-2H3/b22-20-
InChIKeyYWGHDWQFCIJLQW-XDOYNYLZSA-N
MW427.51 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3435258) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3435258
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Namemethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17N3O4S2/c1-26-8-7-23-15-6-4-13(19(25)27-2)10-17(15)29-20(23)22-18(24)12-3-5-14-16(9-12)28-11-21-14/h3-6,9-11H,7-8H2,1-2H3/b22-20-
InChIKeyYWGHDWQFCIJLQW-XDOYNYLZSA-N
XLogP3.49
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 5086166
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 3624695
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
methyl 3-(2-methoxyethyl)-2-(quinoxaline-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43938424
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
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4619147
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43985054
methyl 3-[6-(1,3-benzothiazole-6-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135612

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3435258) is methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is YWGHDWQFCIJLQW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-26-8-7-23-15-6-4-13(19(25)27-2)10-17(15)29-20(23)22-18(24)12-3-5-14-16(9-12)28-11-21-14/h3-6,9-11H,7-8H2,1-2H3/b22-20-.
What are the key properties of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3435258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).