3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

C26H17N5O5S — CID 4268018

IUPAC3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C26H17N5O5S/c32-23(14-12-18-11-13-21(35-18)19-4-1-2-5-20(19)31(33)34)29-26(37)28-17-9-7-16(8-10-17)25-30-24-22(36-25)6-3-15-27-24/h1-15H,(H2,28,29,32,37)
InChIKeyHRPBRUTUTQCPET-UHFFFAOYSA-N
MW511.52 g/mol
LogP5.58
Rot. Bonds6

About 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide

3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4268018) has the molecular formula C26H17N5O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID4268018
Molecular FormulaC26H17N5O5S
Molecular Weight511.52 g/mol
Exact Mass511.10
IUPAC Name3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1
InChIInChI=1S/C26H17N5O5S/c32-23(14-12-18-11-13-21(35-18)19-4-1-2-5-20(19)31(33)34)29-26(37)28-17-9-7-16(8-10-17)25-30-24-22(36-25)6-3-15-27-24/h1-15H,(H2,28,29,32,37)
InChIKeyHRPBRUTUTQCPET-UHFFFAOYSA-N
XLogP5.58
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 17052743
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4024687
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17316377
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1345336
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4531416
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]prop-2-enamide
CID 17336698
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 137153635
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4268018) is 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1.
What is the InChIKey of 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is HRPBRUTUTQCPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O5S/c32-23(14-12-18-11-13-21(35-18)19-4-1-2-5-20(19)31(33)34)29-26(37)28-17-9-7-16(8-10-17)25-30-24-22(36-25)6-3-15-27-24/h1-15H,(H2,28,29,32,37).
What are the key properties of 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide?
3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 511.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)furan-2-yl]-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4268018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).