N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide

C18H15BrN4O4S — CID 3581247

IUPACN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Br
InChIInChI=1S/C18H15BrN4O4S/c1-9(24)20-11-4-5-13-15(8-11)27-17(21-13)23-18(28)22-16(25)10-3-6-14(26-2)12(19)7-10/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,28)
InChIKeyADIWXJWIIJXANT-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.68
Rot. Bonds4

About N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide (PubChem CID 3581247) has the molecular formula C18H15BrN4O4S and a molecular weight of 463.31 g/mol. Its IUPAC name is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
PubChem CID3581247
Molecular FormulaC18H15BrN4O4S
Molecular Weight463.31 g/mol
Exact Mass462.00
IUPAC NameN-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Br
InChIInChI=1S/C18H15BrN4O4S/c1-9(24)20-11-4-5-13-15(8-11)27-17(21-13)23-18(28)22-16(25)10-3-6-14(26-2)12(19)7-10/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,28)
InChIKeyADIWXJWIIJXANT-UHFFFAOYSA-N
XLogP3.68
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706
3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dichloro-2-methoxybenzamide
CID 4022295
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-2-chlorobenzamide
CID 3904553
N-(2-acetamido-1,3-benzoxazol-6-yl)acetamide
CID 952763
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 3983187
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
N-[4-[[(3-bromo-4-methoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 5119214

Frequently Asked Questions

What is the IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide (CID 3581247) is N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Br.
What is the InChIKey of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide?
The InChIKey is ADIWXJWIIJXANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O4S/c1-9(24)20-11-4-5-13-15(8-11)27-17(21-13)23-18(28)22-16(25)10-3-6-14(26-2)12(19)7-10/h3-8H,1-2H3,(H,20,24)(H2,21,22,23,25,28).
What are the key properties of N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide?
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide has a molecular weight of 463.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 3581247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).