N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

C24H20ClN3O4S — CID 17313815

IUPACN-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(OC)c1
InChIInChI=1S/C24H20ClN3O4S/c1-13-4-9-18-21(10-13)32-23(26-18)14-5-8-17(25)19(11-14)27-24(33)28-22(29)16-7-6-15(30-2)12-20(16)31-3/h4-12H,1-3H3,(H2,27,28,29,33)
InChIKeyICMFDVDVNMNGPB-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.60
Rot. Bonds5

About N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide

N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (PubChem CID 17313815) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
PubChem CID17313815
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC NameN-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(OC)c1
InChIInChI=1S/C24H20ClN3O4S/c1-13-4-9-18-21(10-13)32-23(26-18)14-5-8-17(25)19(11-14)27-24(33)28-22(29)16-7-6-15(30-2)12-20(16)31-3/h4-12H,1-3H3,(H2,27,28,29,33)
InChIKeyICMFDVDVNMNGPB-UHFFFAOYSA-N
XLogP5.60
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.60
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

5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
5-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 2298639
2-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
CID 3629314
2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17098927
3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1361397
2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17104228
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 3996766
N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 17110571

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide (CID 17313815) is N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(OC)c1.
What is the InChIKey of N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
The InChIKey is ICMFDVDVNMNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-13-4-9-18-21(10-13)32-23(26-18)14-5-8-17(25)19(11-14)27-24(33)28-22(29)16-7-6-15(30-2)12-20(16)31-3/h4-12H,1-3H3,(H2,27,28,29,33).
What are the key properties of N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide?
N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide has a molecular weight of 481.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 17313815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).