N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide

C25H21N3O3S — CID 4509686

IUPACN-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C25H21N3O3S/c1-2-30-20-12-9-18(10-13-20)24-27-21-16-19(11-14-22(21)31-24)26-25(32)28-23(29)15-8-17-6-4-3-5-7-17/h3-16H,2H2,1H3,(H2,26,28,29,32)
InChIKeyVFOVARUPFGSJKJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.42
Rot. Bonds6

About N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide

N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 4509686) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID4509686
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
SMILESCCOc1ccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccccc4)ccc3o2)cc1
InChIInChI=1S/C25H21N3O3S/c1-2-30-20-12-9-18(10-13-20)24-27-21-16-19(11-14-22(21)31-24)26-25(32)28-23(29)15-8-17-6-4-3-5-7-17/h3-16H,2H2,1H3,(H2,26,28,29,32)
InChIKeyVFOVARUPFGSJKJ-UHFFFAOYSA-N
XLogP5.42
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.42
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

(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6134715
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
(Z)-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 2298621
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide (CID 4509686) is N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide is CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccccc4)ccc3o2)cc1.
What is the InChIKey of N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is VFOVARUPFGSJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-30-20-12-9-18(10-13-20)24-27-21-16-19(11-14-22(21)31-24)26-25(32)28-23(29)15-8-17-6-4-3-5-7-17/h3-16H,2H2,1H3,(H2,26,28,29,32).
What are the key properties of N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide?
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4509686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).