N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C23H16N4O4S — CID 1345336

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16N4O4S/c28-21(13-8-15-4-3-5-18(14-15)27(29)30)26-23(32)24-17-11-9-16(10-12-17)22-25-19-6-1-2-7-20(19)31-22/h1-14H,(H2,24,26,28,32)
InChIKeyKGZPDJULIGJAQD-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.93
Rot. Bonds5

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1345336) has the molecular formula C23H16N4O4S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID1345336
Molecular FormulaC23H16N4O4S
Molecular Weight444.47 g/mol
Exact Mass444.09
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H16N4O4S/c28-21(13-8-15-4-3-5-18(14-15)27(29)30)26-23(32)24-17-11-9-16(10-12-17)22-25-19-6-1-2-7-20(19)31-22/h1-14H,(H2,24,26,28,32)
InChIKeyKGZPDJULIGJAQD-UHFFFAOYSA-N
XLogP4.93
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6134715
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1344263
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 3530612
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5346255
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 4509686

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 1345336) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KGZPDJULIGJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S/c28-21(13-8-15-4-3-5-18(14-15)27(29)30)26-23(32)24-17-11-9-16(10-12-17)22-25-19-6-1-2-7-20(19)31-22/h1-14H,(H2,24,26,28,32).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 444.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).