dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate

C18H18N2O5S2 — CID 56590326

IUPACdimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1nc2ccc(OC)cc2s1)c1cccs1
InChIInChI=1S/C18H18N2O5S2/c1-23-10-6-7-11-13(9-10)27-18(19-11)20-15(12-5-4-8-26-12)14(16(21)24-2)17(22)25-3/h4-9,14-15H,1-3H3,(H,19,20)
InChIKeySKWXXJPQUBCQQE-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.48
Rot. Bonds7

About dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate

dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate (PubChem CID 56590326) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate
PubChem CID56590326
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Namedimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Nc1nc2ccc(OC)cc2s1)c1cccs1
InChIInChI=1S/C18H18N2O5S2/c1-23-10-6-7-11-13(9-10)27-18(19-11)20-15(12-5-4-8-26-12)14(16(21)24-2)17(22)25-3/h4-9,14-15H,1-3H3,(H,19,20)
InChIKeySKWXXJPQUBCQQE-UHFFFAOYSA-N
XLogP3.48
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 20885064
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-thiophen-2-ylpentanamide
CID 24666179
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
2,6-dimethoxy-N'-(6-methoxy-1,3-benzothiazol-2-yl)benzohydrazide
CID 7105623
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 46809326
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
CID 87394436

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate (CID 56590326) is dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate is COC(=O)C(C(=O)OC)C(Nc1nc2ccc(OC)cc2s1)c1cccs1.
What is the InChIKey of dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate?
The InChIKey is SKWXXJPQUBCQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-23-10-6-7-11-13(9-10)27-18(19-11)20-15(12-5-4-8-26-12)14(16(21)24-2)17(22)25-3/h4-9,14-15H,1-3H3,(H,19,20).
What are the key properties of dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate?
dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate has a molecular weight of 406.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-thiophen-2-ylmethyl]propanedioate is sourced from PubChem (CID 56590326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).