4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C23H18ClN3O2S — CID 2270625

IUPAC4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C23H18ClN3O2S/c1-13-11-14(2)20-19(12-13)26-22(29-20)16-5-9-18(10-6-16)25-23(30)27-21(28)15-3-7-17(24)8-4-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyNUKACEROPJRVSM-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.89
Rot. Bonds3

About 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2270625) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2270625
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C23H18ClN3O2S/c1-13-11-14(2)20-19(12-13)26-22(29-20)16-5-9-18(10-6-16)25-23(30)27-21(28)15-3-7-17(24)8-4-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyNUKACEROPJRVSM-UHFFFAOYSA-N
XLogP5.89
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2192096
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1496932
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 135717985
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138944
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1048341
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
2-(4-chlorophenyl)-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 135717999
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2270625) is 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1.
What is the InChIKey of 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is NUKACEROPJRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-11-14(2)20-19(12-13)26-22(29-20)16-5-9-18(10-6-16)25-23(30)27-21(28)15-3-7-17(24)8-4-15/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 435.94 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2270625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).