(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C28H25Br2N3O3S — CID 6123799

IUPAC(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4cc(Br)cc(Br)c4OC)c3)nc2c1
InChIInChI=1S/C28H25Br2N3O3S/c1-4-16(2)17-8-10-24-23(14-17)32-27(36-24)19-6-5-7-21(13-19)31-28(37)33-25(34)11-9-18-12-20(29)15-22(30)26(18)35-3/h5-16H,4H2,1-3H3,(H2,31,33,34,37)/b11-9+
InChIKeyZOBRTYDGSLMZOL-PKNBQFBNSA-N
MW643.40 g/mol
LogP8.07
Rot. Bonds7

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

(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 6123799) has the molecular formula C28H25Br2N3O3S and a molecular weight of 643.40 g/mol. Its IUPAC name is (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
PubChem CID6123799
Molecular FormulaC28H25Br2N3O3S
Molecular Weight643.40 g/mol
Exact Mass641.00
IUPAC Name(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4cc(Br)cc(Br)c4OC)c3)nc2c1
InChIInChI=1S/C28H25Br2N3O3S/c1-4-16(2)17-8-10-24-23(14-17)32-27(36-24)19-6-5-7-21(13-19)31-28(37)33-25(34)11-9-18-12-20(29)15-22(30)26(18)35-3/h5-16H,4H2,1-3H3,(H2,31,33,34,37)/b11-9+
InChIKeyZOBRTYDGSLMZOL-PKNBQFBNSA-N
XLogP8.07
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.40
LogP ≤ 58.07
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-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 4632260
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 98095648
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 98095649
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]prop-2-enamide
CID 27235881
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
3,5-dibromo-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4631567
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
CID 40598288
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 27236054
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 27235888

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 6123799) is (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4cc(Br)cc(Br)c4OC)c3)nc2c1.
What is the InChIKey of (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZOBRTYDGSLMZOL-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H25Br2N3O3S/c1-4-16(2)17-8-10-24-23(14-17)32-27(36-24)19-6-5-7-21(13-19)31-28(37)33-25(34)11-9-18-12-20(29)15-22(30)26(18)35-3/h5-16H,4H2,1-3H3,(H2,31,33,34,37)/b11-9+.
What are the key properties of (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 643.40 g/mol, XLogP of 8.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6123799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).