N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

C24H20BrN3O3S — CID 17114925

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-14-11-17(25)12-18(21(14)30-2)22(29)28-24(32)26-13-15-7-9-16(10-8-15)23-27-19-5-3-4-6-20(19)31-23/h3-12H,13H2,1-2H3,(H2,26,28,29,32)
InChIKeyFRMOCAYXLPJKOP-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.38
Rot. Bonds5

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (PubChem CID 17114925) has the molecular formula C24H20BrN3O3S and a molecular weight of 510.41 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
PubChem CID17114925
Molecular FormulaC24H20BrN3O3S
Molecular Weight510.41 g/mol
Exact Mass509.04
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20BrN3O3S/c1-14-11-17(25)12-18(21(14)30-2)22(29)28-24(32)26-13-15-7-9-16(10-8-15)23-27-19-5-3-4-6-20(19)31-23/h3-12H,13H2,1-2H3,(H2,26,28,29,32)
InChIKeyFRMOCAYXLPJKOP-UHFFFAOYSA-N
XLogP5.38
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methoxy-3-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336503
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314622
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-2-chloro-5-iodobenzamide
CID 17316424
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-4-chlorobenzamide
CID 22777679
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
5-bromo-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3499219
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
3,5-dichloro-2-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336495
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3532031

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide (CID 17114925) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
The InChIKey is FRMOCAYXLPJKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O3S/c1-14-11-17(25)12-18(21(14)30-2)22(29)28-24(32)26-13-15-7-9-16(10-8-15)23-27-19-5-3-4-6-20(19)31-23/h3-12H,13H2,1-2H3,(H2,26,28,29,32).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide has a molecular weight of 510.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17114925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).