N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide

C23H17Cl2N3O3S2 — CID 23879871

IUPACN-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1Cl
InChIInChI=1S/C23H17Cl2N3O3S2/c1-30-19-8-2-13(10-17(19)25)22-27-18-11-15(5-9-20(18)31-22)26-23(32)28-21(29)12-33-16-6-3-14(24)4-7-16/h2-11H,12H2,1H3,(H2,26,28,29,32)
InChIKeyZJOTZMVOGYABGH-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.42
Rot. Bonds6

About N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 23879871) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID23879871
Molecular FormulaC23H17Cl2N3O3S2
Molecular Weight518.45 g/mol
Exact Mass517.01
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1Cl
InChIInChI=1S/C23H17Cl2N3O3S2/c1-30-19-8-2-13(10-17(19)25)22-27-18-11-15(5-9-20(18)31-22)26-23(32)28-21(29)12-33-16-6-3-14(24)4-7-16/h2-11H,12H2,1H3,(H2,26,28,29,32)
InChIKeyZJOTZMVOGYABGH-UHFFFAOYSA-N
XLogP6.42
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.42
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

2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23935376
2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23938457
N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23990798
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23762892
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4045497
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 23879871) is N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is ZJOTZMVOGYABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-30-19-8-2-13(10-17(19)25)22-27-18-11-15(5-9-20(18)31-22)26-23(32)28-21(29)12-33-16-6-3-14(24)4-7-16/h2-11H,12H2,1H3,(H2,26,28,29,32).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 518.45 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 23879871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).