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

C23H18ClN3O2S — CID 2279735

IUPAC2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)oc2cc1C
InChIInChI=1S/C23H18ClN3O2S/c1-13-11-19-20(12-14(13)2)29-22(26-19)15-7-9-16(10-8-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyIKEHZCOKJMXMFT-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.89
Rot. Bonds3

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

2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2279735) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2279735
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)oc2cc1C
InChIInChI=1S/C23H18ClN3O2S/c1-13-11-19-20(12-14(13)2)29-22(26-19)15-7-9-16(10-8-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeyIKEHZCOKJMXMFT-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

2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
CID 7325850
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 1337209
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
CID 3362946

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2279735) is 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)oc2cc1C.
What is the InChIKey of 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is IKEHZCOKJMXMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-13-11-19-20(12-14(13)2)29-22(26-19)15-7-9-16(10-8-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(5,6-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 2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2279735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).