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

C24H20ClN3O4S — CID 3652967

IUPAC3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(OC)ccc4o3)cc2)cc1Cl
InChIInChI=1S/C24H20ClN3O4S/c1-3-31-20-10-6-15(12-18(20)25)22(29)28-24(33)26-16-7-4-14(5-8-16)23-27-19-13-17(30-2)9-11-21(19)32-23/h4-13H,3H2,1-2H3,(H2,26,28,29,33)
InChIKeyFUTHQRCUNQSJGP-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.68
Rot. Bonds6

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

3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3652967) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID3652967
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(OC)ccc4o3)cc2)cc1Cl
InChIInChI=1S/C24H20ClN3O4S/c1-3-31-20-10-6-15(12-18(20)25)22(29)28-24(33)26-16-7-4-14(5-8-16)23-27-19-13-17(30-2)9-11-21(19)32-23/h4-13H,3H2,1-2H3,(H2,26,28,29,33)
InChIKeyFUTHQRCUNQSJGP-UHFFFAOYSA-N
XLogP5.68
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.68
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

4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
3-chloro-4-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2269165
3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17114979
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127683
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
3,4,5-triethoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 4029230
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
5-chloro-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4507024
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 3652967) is 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(OC)ccc4o3)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is FUTHQRCUNQSJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-31-20-10-6-15(12-18(20)25)22(29)28-24(33)26-16-7-4-14(5-8-16)23-27-19-13-17(30-2)9-11-21(19)32-23/h4-13H,3H2,1-2H3,(H2,26,28,29,33).
What are the key properties of 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 481.96 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3652967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).