methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate

C22H17N3O4S2 — CID 44945612

IUPACmethyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C22H17N3O4S2/c1-28-16-9-10-18-19(12-16)31-22(24-18)25(23-13-17-4-3-11-30-17)20(26)14-5-7-15(8-6-14)21(27)29-2/h3-13H,1-2H3/b23-13+
InChIKeyBXIOFBGCMGXVSP-YDZHTSKRSA-N
MW451.53 g/mol
LogP4.83
Rot. Bonds6

About methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate

methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate (PubChem CID 44945612) has the molecular formula C22H17N3O4S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate
PubChem CID44945612
Molecular FormulaC22H17N3O4S2
Molecular Weight451.53 g/mol
Exact Mass451.07
IUPAC Namemethyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C22H17N3O4S2/c1-28-16-9-10-18-19(12-16)31-22(24-18)25(23-13-17-4-3-11-30-17)20(26)14-5-7-15(8-6-14)21(27)29-2/h3-13H,1-2H3/b23-13+
InChIKeyBXIOFBGCMGXVSP-YDZHTSKRSA-N
XLogP4.83
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945626
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945578
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945595
N-(1,3-benzothiazol-2-yl)-3-methoxy-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 8608881
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945611
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543685
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944413
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945651
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate (CID 44945612) is methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate?
The InChIKey is BXIOFBGCMGXVSP-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O4S2/c1-28-16-9-10-18-19(12-16)31-22(24-18)25(23-13-17-4-3-11-30-17)20(26)14-5-7-15(8-6-14)21(27)29-2/h3-13H,1-2H3/b23-13+.
What are the key properties of methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate?
methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate has a molecular weight of 451.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-methoxy-1,3-benzothiazol-2-yl)-[(E)-thiophen-2-ylmethylideneamino]carbamoyl]benzoate is sourced from PubChem (CID 44945612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).