(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C25H17N3O3S — CID 6035813

IUPAC(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1
InChIInChI=1S/C25H17N3O3S/c29-22(13-11-19-8-4-14-30-19)27-25(32)26-18-7-3-6-17(15-18)24-28-23-20-9-2-1-5-16(20)10-12-21(23)31-24/h1-15H,(H2,26,27,29,32)/b13-11+
InChIKeyMOWIHKBIVPFFAQ-ACCUITESSA-N
MW439.50 g/mol
LogP5.77
Rot. Bonds4

About (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6035813) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID6035813
Molecular FormulaC25H17N3O3S
Molecular Weight439.50 g/mol
Exact Mass439.10
IUPAC Name(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1
InChIInChI=1S/C25H17N3O3S/c29-22(13-11-19-8-4-14-30-19)27-25(32)26-18-7-3-6-17(15-18)24-28-23-20-9-2-1-5-16(20)10-12-21(23)31-24/h1-15H,(H2,26,27,29,32)/b13-11+
InChIKeyMOWIHKBIVPFFAQ-ACCUITESSA-N
XLogP5.77
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2202149
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 5038968
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-chloro-4-methylbenzamide
CID 3587754
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 6035813) is (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1.
What is the InChIKey of (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is MOWIHKBIVPFFAQ-ACCUITESSA-N. The full InChI is InChI=1S/C25H17N3O3S/c29-22(13-11-19-8-4-14-30-19)27-25(32)26-18-7-3-6-17(15-18)24-28-23-20-9-2-1-5-16(20)10-12-21(23)31-24/h1-15H,(H2,26,27,29,32)/b13-11+.
What are the key properties of (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 439.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6035813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).