(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

C25H21N3O3S — CID 17104406

IUPAC(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-30-20-13-8-17(9-14-20)10-15-23(29)28-25(32)26-16-18-6-11-19(12-7-18)24-27-21-4-2-3-5-22(21)31-24/h2-15H,16H2,1H3,(H2,26,28,29,32)/b15-10+
InChIKeyKFFNQSIDDAQTGH-XNTDXEJSSA-N
MW443.53 g/mol
LogP4.71
Rot. Bonds6

About (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17104406) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID17104406
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-30-20-13-8-17(9-14-20)10-15-23(29)28-25(32)26-16-18-6-11-19(12-7-18)24-27-21-4-2-3-5-22(21)31-24/h2-15H,16H2,1H3,(H2,26,28,29,32)/b15-10+
InChIKeyKFFNQSIDDAQTGH-XNTDXEJSSA-N
XLogP4.71
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.71
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

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-4-methoxybenzamide
CID 17100815
3-(4-methoxyphenyl)-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 960092
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17114925
(Z)-N-[N'-(1,3-benzoxazol-2-yl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6882939
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17100829
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
CID 22777679
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 4509686
(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17103163
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17104406) is (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is KFFNQSIDDAQTGH-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-30-20-13-8-17(9-14-20)10-15-23(29)28-25(32)26-16-18-6-11-19(12-7-18)24-27-21-4-2-3-5-22(21)31-24/h2-15H,16H2,1H3,(H2,26,28,29,32)/b15-10+.
What are the key properties of (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17104406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).