N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

C27H27N3O5S — CID 1497035

IUPACN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H27N3O5S/c1-4-32-22-15-18(16-23(33-5-2)24(22)34-6-3)25(31)30-27(36)28-19-11-9-10-17(14-19)26-29-20-12-7-8-13-21(20)35-26/h7-16H,4-6H2,1-3H3,(H2,28,30,31,36)
InChIKeySWQVSWCFOASKAV-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.82
Rot. Bonds9

About N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (PubChem CID 1497035) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
PubChem CID1497035
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc(OCC)c1OCC
InChIInChI=1S/C27H27N3O5S/c1-4-32-22-15-18(16-23(33-5-2)24(22)34-6-3)25(31)30-27(36)28-19-11-9-10-17(14-19)26-29-20-12-7-8-13-21(20)35-26/h7-16H,4-6H2,1-3H3,(H2,28,30,31,36)
InChIKeySWQVSWCFOASKAV-UHFFFAOYSA-N
XLogP5.82
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 3509016
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779861
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 3729194
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-(dimethylsulfamoyl)benzamide
CID 3290881
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138940
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 2183818
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3942706

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide (CID 1497035) is N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
The InChIKey is SWQVSWCFOASKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-32-22-15-18(16-23(33-5-2)24(22)34-6-3)25(31)30-27(36)28-19-11-9-10-17(14-19)26-29-20-12-7-8-13-21(20)35-26/h7-16H,4-6H2,1-3H3,(H2,28,30,31,36).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide?
N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide has a molecular weight of 505.60 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 1497035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).