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

C23H18ClN3O2S — CID 2278958

IUPAC2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIInChI=1S/C23H18ClN3O2S/c1-2-14-7-12-20-19(13-14)26-22(29-20)15-8-10-16(11-9-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3,(H2,25,27,28,30)
InChIKeyFTJPFDWWMDHYIM-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.84
Rot. Bonds4

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

2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2278958) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2278958
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIInChI=1S/C23H18ClN3O2S/c1-2-14-7-12-20-19(13-14)26-22(29-20)15-8-10-16(11-9-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3,(H2,25,27,28,30)
InChIKeyFTJPFDWWMDHYIM-UHFFFAOYSA-N
XLogP5.84
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.84
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-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315170
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 26020121
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2278958) is 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1.
What is the InChIKey of 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is FTJPFDWWMDHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-2-14-7-12-20-19(13-14)26-22(29-20)15-8-10-16(11-9-15)25-23(30)27-21(28)17-5-3-4-6-18(17)24/h3-13H,2H2,1H3,(H2,25,27,28,30).
What are the key properties of 2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 435.94 g/mol, XLogP of 5.84, 4 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-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2278958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).