N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide

C16H13IN2O2S — CID 3276839

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)C=Cc3ccc(I)o3)sc2c1
InChIInChI=1S/C16H13IN2O2S/c1-2-10-3-6-12-13(9-10)22-16(18-12)19-15(20)8-5-11-4-7-14(17)21-11/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyGSGHCKASUVNBMH-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.71
Rot. Bonds4

About N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide (PubChem CID 3276839) has the molecular formula C16H13IN2O2S and a molecular weight of 424.26 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
PubChem CID3276839
Molecular FormulaC16H13IN2O2S
Molecular Weight424.26 g/mol
Exact Mass423.97
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCCc1ccc2nc(NC(=O)C=Cc3ccc(I)o3)sc2c1
InChIInChI=1S/C16H13IN2O2S/c1-2-10-3-6-12-13(9-10)22-16(18-12)19-15(20)8-5-11-4-7-14(17)21-11/h3-9H,2H2,1H3,(H,18,19,20)
InChIKeyGSGHCKASUVNBMH-UHFFFAOYSA-N
XLogP4.71
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(5-iodofuran-2-yl)prop-2-enamide
CID 60557676
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2701436
(E)-N-(6-butyl-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 2664303
(E)-3-(5-bromofuran-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2123806
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 38999972
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 108767811
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098475
3-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 108767769
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide (CID 3276839) is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide is CCc1ccc2nc(NC(=O)C=Cc3ccc(I)o3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
The InChIKey is GSGHCKASUVNBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O2S/c1-2-10-3-6-12-13(9-10)22-16(18-12)19-15(20)8-5-11-4-7-14(17)21-11/h3-9H,2H2,1H3,(H,18,19,20).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide has a molecular weight of 424.26 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-iodofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 3276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).