N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide

C23H19N3O4S — CID 2481063

IUPACN-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1
InChIInChI=1S/C23H19N3O4S/c1-28-16-7-5-6-14(12-16)21(27)26-23(31)25-18-13-15(10-11-19(18)29-2)22-24-17-8-3-4-9-20(17)30-22/h3-13H,1-2H3,(H2,25,26,27,31)
InChIKeyOXJQTENGXPDBOL-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.64
Rot. Bonds5

About N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide

N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 2481063) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID2481063
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1
InChIInChI=1S/C23H19N3O4S/c1-28-16-7-5-6-14(12-16)21(27)26-23(31)25-18-13-15(10-11-19(18)29-2)22-24-17-8-3-4-9-20(17)30-22/h3-13H,1-2H3,(H2,25,26,27,31)
InChIKeyOXJQTENGXPDBOL-UHFFFAOYSA-N
XLogP4.64
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
3-ethoxy-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5108509
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17316442
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3327489
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(2-oxochromen-3-yl)benzamide
CID 4682019
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17100829
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 1497032

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide (CID 2481063) is N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is OXJQTENGXPDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-28-16-7-5-6-14(12-16)21(27)26-23(31)25-18-13-15(10-11-19(18)29-2)22-24-17-8-3-4-9-20(17)30-22/h3-13H,1-2H3,(H2,25,26,27,31).
What are the key properties of N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide?
N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 433.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 2481063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).