(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C27H24ClN3O2S — CID 28873736

IUPAC(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C27H24ClN3O2S/c1-3-17(2)20-9-14-24-23(16-20)30-26(33-24)19-7-12-22(13-8-19)29-27(34)31-25(32)15-6-18-4-10-21(28)11-5-18/h4-17H,3H2,1-2H3,(H2,29,31,32,34)/b15-6+/t17-/m1/s1
InChIKeyDMCJNJDMUNXPST-GFGNLIMNSA-N
MW490.03 g/mol
LogP7.19
Rot. Bonds6

About (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 28873736) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID28873736
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C27H24ClN3O2S/c1-3-17(2)20-9-14-24-23(16-20)30-26(33-24)19-7-12-22(13-8-19)29-27(34)31-25(32)15-6-18-4-10-21(28)11-5-18/h4-17H,3H2,1-2H3,(H2,29,31,32,34)/b15-6+/t17-/m1/s1
InChIKeyDMCJNJDMUNXPST-GFGNLIMNSA-N
XLogP7.19
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6169787
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]hexanamide
CID 4631032
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 4632260
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775908
(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318721
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 26020121
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 124542246

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 28873736) is (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1.
What is the InChIKey of (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is DMCJNJDMUNXPST-GFGNLIMNSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-3-17(2)20-9-14-24-23(16-20)30-26(33-24)19-7-12-22(13-8-19)29-27(34)31-25(32)15-6-18-4-10-21(28)11-5-18/h4-17H,3H2,1-2H3,(H2,29,31,32,34)/b15-6+/t17-/m1/s1.
What are the key properties of (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 490.03 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 28873736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).