(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C28H21N3O3S — CID 17274529

IUPAC(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1ccccc1-c1nc2cc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)ccc2o1
InChIInChI=1S/C28H21N3O3S/c1-18-7-5-6-10-22(18)27-30-23-17-20(11-14-25(23)34-27)29-28(35)31-26(32)16-13-21-12-15-24(33-21)19-8-3-2-4-9-19/h2-17H,1H3,(H2,29,31,32,35)/b16-13+
InChIKeyADZNYRRMCQYDTF-DTQAZKPQSA-N
MW479.56 g/mol
LogP6.59
Rot. Bonds5

About (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274529) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17274529
Molecular FormulaC28H21N3O3S
Molecular Weight479.56 g/mol
Exact Mass479.13
IUPAC Name(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCc1ccccc1-c1nc2cc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)ccc2o1
InChIInChI=1S/C28H21N3O3S/c1-18-7-5-6-10-22(18)27-30-23-17-20(11-14-25(23)34-27)29-28(35)31-26(32)16-13-21-12-15-24(33-21)19-8-3-2-4-9-19/h2-17H,1H3,(H2,29,31,32,35)/b16-13+
InChIKeyADZNYRRMCQYDTF-DTQAZKPQSA-N
XLogP6.59
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.59
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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 137153635
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274506
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17316598
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 3951919
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274529) is (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)ccc2o1.
What is the InChIKey of (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is ADZNYRRMCQYDTF-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H21N3O3S/c1-18-7-5-6-10-22(18)27-30-23-17-20(11-14-25(23)34-27)29-28(35)31-26(32)16-13-21-12-15-24(33-21)19-8-3-2-4-9-19/h2-17H,1H3,(H2,29,31,32,35)/b16-13+.
What are the key properties of (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).