N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide

C22H16FN3O2S — CID 1009733

IUPACN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H16FN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-19-18(12-14)25-21(28-19)16-8-4-5-9-17(16)23/h2-12H,1H3,(H2,24,26,27,29)
InChIKeyCOGXECXQBUTDNO-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.07
Rot. Bonds3

About N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide (PubChem CID 1009733) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
PubChem CID1009733
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC NameN-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C22H16FN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-19-18(12-14)25-21(28-19)16-8-4-5-9-17(16)23/h2-12H,1H3,(H2,24,26,27,29)
InChIKeyCOGXECXQBUTDNO-UHFFFAOYSA-N
XLogP5.07
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.07
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

5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424
2-fluoro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2244594
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
5-bromo-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1017567
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 1136344
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2281577
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide (CID 1009733) is N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1.
What is the InChIKey of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide?
The InChIKey is COGXECXQBUTDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-19-18(12-14)25-21(28-19)16-8-4-5-9-17(16)23/h2-12H,1H3,(H2,24,26,27,29).
What are the key properties of N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide?
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).