5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C23H17Cl2N3O3S — CID 2284680

IUPAC5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl
InChIInChI=1S/C23H17Cl2N3O3S/c1-12-3-7-20-18(9-12)26-22(31-20)13-4-6-16(25)17(10-13)27-23(32)28-21(29)15-11-14(24)5-8-19(15)30-2/h3-11H,1-2H3,(H2,27,28,29,32)
InChIKeyKUNSQBYNXFXNIZ-UHFFFAOYSA-N
MW486.38 g/mol
LogP6.25
Rot. Bonds4

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

5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 2284680) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID2284680
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC Name5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl
InChIInChI=1S/C23H17Cl2N3O3S/c1-12-3-7-20-18(9-12)26-22(31-20)13-4-6-16(25)17(10-13)27-23(32)28-21(29)15-11-14(24)5-8-19(15)30-2/h3-11H,1-2H3,(H2,27,28,29,32)
InChIKeyKUNSQBYNXFXNIZ-UHFFFAOYSA-N
XLogP6.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 56.25
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-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 2298639
2,4-dichloro-N-[2-methoxy-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1144216
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17313815
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 2271656
5-chloro-N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 43913292
5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1337246
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23961409
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17316475
N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1325340

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 2284680) is 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl.
What is the InChIKey of 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is KUNSQBYNXFXNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c1-12-3-7-20-18(9-12)26-22(31-20)13-4-6-16(25)17(10-13)27-23(32)28-21(29)15-11-14(24)5-8-19(15)30-2/h3-11H,1-2H3,(H2,27,28,29,32).
What are the key properties of 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 486.38 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 2284680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).