(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

C16H13BrN2O3S — CID 2123806

IUPAC(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C=C/c3ccc(Br)o3)sc2c1
InChIInChI=1S/C16H13BrN2O3S/c1-2-21-11-3-6-12-13(9-11)23-16(18-12)19-15(20)8-5-10-4-7-14(17)22-10/h3-9H,2H2,1H3,(H,18,19,20)/b8-5+
InChIKeyXFDRTMQQXCZMTI-VMPITWQZSA-N
MW393.26 g/mol
LogP4.70
Rot. Bonds5

About (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 2123806) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID2123806
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc2nc(NC(=O)/C=C/c3ccc(Br)o3)sc2c1
InChIInChI=1S/C16H13BrN2O3S/c1-2-21-11-3-6-12-13(9-11)23-16(18-12)19-15(20)8-5-10-4-7-14(17)22-10/h3-9H,2H2,1H3,(H,18,19,20)/b8-5+
InChIKeyXFDRTMQQXCZMTI-VMPITWQZSA-N
XLogP4.70
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 3276839
3-(3,4-diethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1178463
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide (CID 2123806) is (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is CCOc1ccc2nc(NC(=O)/C=C/c3ccc(Br)o3)sc2c1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is XFDRTMQQXCZMTI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-2-21-11-3-6-12-13(9-11)23-16(18-12)19-15(20)8-5-10-4-7-14(17)22-10/h3-9H,2H2,1H3,(H,18,19,20)/b8-5+.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 393.26 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2123806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).