3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide

C24H19Cl2N3O4S — CID 137118495

IUPAC3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1
InChIInChI=1S/C24H19Cl2N3O4S/c1-11-6-12(2)20-18(7-11)28-23(33-20)15-5-4-14(10-19(15)30)27-24(34)29-22(31)16-8-13(25)9-17(26)21(16)32-3/h4-10,30H,1-3H3,(H2,27,29,31,34)
InChIKeyWEOVVAKHODSAKC-UHFFFAOYSA-N
MW516.41 g/mol
LogP6.26
Rot. Bonds4

About 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 137118495) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID137118495
Molecular FormulaC24H19Cl2N3O4S
Molecular Weight516.41 g/mol
Exact Mass515.05
IUPAC Name3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1
InChIInChI=1S/C24H19Cl2N3O4S/c1-11-6-12(2)20-18(7-11)28-23(33-20)15-5-4-14(10-19(15)30)27-24(34)29-22(31)16-8-13(25)9-17(26)21(16)32-3/h4-10,30H,1-3H3,(H2,27,29,31,34)
InChIKeyWEOVVAKHODSAKC-UHFFFAOYSA-N
XLogP6.26
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.26
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

3,5-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 137118511
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 135717985
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4620784
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]acetamide
CID 711630
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 135648643
3,5-dichloro-N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 17314643
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2192096
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17103567
3-butoxy-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775737
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 5063803
5-chloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113984

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide (CID 137118495) is 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)c(O)c1.
What is the InChIKey of 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is WEOVVAKHODSAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c1-11-6-12(2)20-18(7-11)28-23(33-20)15-5-4-14(10-19(15)30)27-24(34)29-22(31)16-8-13(25)9-17(26)21(16)32-3/h4-10,30H,1-3H3,(H2,27,29,31,34).
What are the key properties of 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 516.41 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 137118495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).