(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C19H16N4O3S2 — CID 2043610

IUPAC(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)/b10-9+
InChIKeyMIMKBKGPDPZVSW-MDZDMXLPSA-N
MW412.50 g/mol
LogP3.06
Rot. Bonds4

About (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 2043610) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID2043610
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)/b10-9+
InChIKeyMIMKBKGPDPZVSW-MDZDMXLPSA-N
XLogP3.06
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 2043610) is (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MIMKBKGPDPZVSW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-16(17(23-26-12)13-6-3-2-4-7-13)18(25)21-22-19(27)20-15(24)10-9-14-8-5-11-28-14/h2-11H,1H3,(H,21,25)(H2,20,22,24,27)/b10-9+.
What are the key properties of (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 412.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2043610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).