N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide

C20H14N2O2S — CID 876030

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H14N2O2S/c23-19(12-11-16-4-3-13-24-16)21-15-9-7-14(8-10-15)20-22-17-5-1-2-6-18(17)25-20/h1-13H,(H,21,23)
InChIKeyAYDRFBJNWOSGEV-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.21
Rot. Bonds4

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 876030) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID876030
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccco1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H14N2O2S/c23-19(12-11-16-4-3-13-24-16)21-15-9-7-14(8-10-15)20-22-17-5-1-2-6-18(17)25-20/h1-13H,(H,21,23)
InChIKeyAYDRFBJNWOSGEV-UHFFFAOYSA-N
XLogP5.21
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]furan-2-carboxamide
CID 960347
(E)-N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6139011
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
(E)-3-(furan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 6214246
3-(furan-2-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)prop-2-enamide
CID 4813474
methyl 4-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-2-methylfuran-3-carboxylate
CID 108738911
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
3-(furan-2-yl)-N-[4-[6-[3-(furan-2-yl)prop-2-enoylamino]-1H-benzimidazol-2-yl]phenyl]prop-2-enamide
CID 3761035
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-methylprop-2-enamide
CID 9349652

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide (CID 876030) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide is O=C(C=Cc1ccco1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is AYDRFBJNWOSGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-19(12-11-16-4-3-13-24-16)21-15-9-7-14(8-10-15)20-22-17-5-1-2-6-18(17)25-20/h1-13H,(H,21,23).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 346.41 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 876030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).