(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C19H19N3O3S2 — CID 7125404

IUPAC(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H19N3O3S2/c1-13(23)20-14-5-7-16-17(12-14)27-19(22(16)9-10-25-2)21-18(24)8-6-15-4-3-11-26-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/b8-6+,21-19-
InChIKeyVSVFIVJFLZPKAI-QJGFGJJLSA-N
MW401.51 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 7125404) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID7125404
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H19N3O3S2/c1-13(23)20-14-5-7-16-17(12-14)27-19(22(16)9-10-25-2)21-18(24)8-6-15-4-3-11-26-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/b8-6+,21-19-
InChIKeyVSVFIVJFLZPKAI-QJGFGJJLSA-N
XLogP3.51
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophenecarboxamide
CID 3588669
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)cinnamamide
CID 7125403
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 4048624
2-morpholin-4-yl-N-[4-[[4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 134145090
(Z)-N-(6-acetamido-3-(2-ethoxyethyl)benzo[d]thiazol-2(3H)-ylidene)isobutyramide
CID 4179269
(E)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 2159233
(Z)-N-(3-(2-methoxyethyl)-6-nitrobenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 4085217
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)acetamide
CID 4106006
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 4985754
(2E,NZ)-N-(6-acetamido-3-(2-ethoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 7125424
(Z)-N-(3-(2-ethoxyethyl)-6-fluorobenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 3288326
ethyl 2-((Z)-6-fluoro-2-(((E)-3-(thiophen-2-yl)acryloyl)imino)benzo[d]thiazol-3(2H)-yl)acetate
CID 3321913

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 7125404) is (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VSVFIVJFLZPKAI-QJGFGJJLSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-13(23)20-14-5-7-16-17(12-14)27-19(22(16)9-10-25-2)21-18(24)8-6-15-4-3-11-26-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,23)/b8-6+,21-19-.
What are the key properties of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7125404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).