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

C22H15Cl2N3O3S — CID 2285609

IUPACN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1
InChIInChI=1S/C22H15Cl2N3O3S/c1-29-16-4-2-3-13(9-16)20(28)27-22(31)25-15-7-5-12(6-8-15)21-26-18-11-14(23)10-17(24)19(18)30-21/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyDFRHEUXKBKXNCC-UHFFFAOYSA-N
MW472.35 g/mol
LogP5.94
Rot. Bonds4

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

N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 2285609) has the molecular formula C22H15Cl2N3O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID2285609
Molecular FormulaC22H15Cl2N3O3S
Molecular Weight472.35 g/mol
Exact Mass471.02
IUPAC NameN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1
InChIInChI=1S/C22H15Cl2N3O3S/c1-29-16-4-2-3-13(9-16)20(28)27-22(31)25-15-7-5-12(6-8-15)21-26-18-11-14(23)10-17(24)19(18)30-21/h2-11H,1H3,(H2,25,27,28,31)
InChIKeyDFRHEUXKBKXNCC-UHFFFAOYSA-N
XLogP5.94
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 55.94
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

N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2282337
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2-methyl-2-phenoxypropanamide
CID 30308576
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
4-bromo-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17315369
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide (CID 2285609) is N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1.
What is the InChIKey of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is DFRHEUXKBKXNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3S/c1-29-16-4-2-3-13(9-16)20(28)27-22(31)25-15-7-5-12(6-8-15)21-26-18-11-14(23)10-17(24)19(18)30-21/h2-11H,1H3,(H2,25,27,28,31).
What are the key properties of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 472.35 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 2285609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).