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

C23H17ClFN3O2S — CID 2279693

IUPACN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4F)ccc3Cl)nc2c1
InChIInChI=1S/C23H17ClFN3O2S/c1-2-13-7-10-20-19(11-13)27-22(30-20)16-12-14(8-9-17(16)24)26-23(31)28-21(29)15-5-3-4-6-18(15)25/h3-12H,2H2,1H3,(H2,26,28,29,31)
InChIKeyYZFFGZDOXSMNLI-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.98
Rot. Bonds4

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

N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 2279693) has the molecular formula C23H17ClFN3O2S and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID2279693
Molecular FormulaC23H17ClFN3O2S
Molecular Weight453.93 g/mol
Exact Mass453.07
IUPAC NameN-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
SMILESCCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4F)ccc3Cl)nc2c1
InChIInChI=1S/C23H17ClFN3O2S/c1-2-13-7-10-20-19(11-13)27-22(30-20)16-12-14(8-9-17(16)24)26-23(31)28-21(29)15-5-3-4-6-18(15)25/h3-12H,2H2,1H3,(H2,26,28,29,31)
InChIKeyYZFFGZDOXSMNLI-UHFFFAOYSA-N
XLogP5.98
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.98
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
5-chloro-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 135775887
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 7537272
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17314516
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethylbenzamide
CID 17114066
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide (CID 2279693) is N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4F)ccc3Cl)nc2c1.
What is the InChIKey of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is YZFFGZDOXSMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O2S/c1-2-13-7-10-20-19(11-13)27-22(30-20)16-12-14(8-9-17(16)24)26-23(31)28-21(29)15-5-3-4-6-18(15)25/h3-12H,2H2,1H3,(H2,26,28,29,31).
What are the key properties of N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide?
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 453.93 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 2279693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).