N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide

C21H13ClFN3OS2 — CID 22781433

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C21H13ClFN3OS2/c22-15-11-12(24-21(28)26-19(27)14-5-1-2-6-16(14)23)9-10-13(15)20-25-17-7-3-4-8-18(17)29-20/h1-11H,(H2,24,26,27,28)
InChIKeyNUQLNEOKBCYTFB-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.88
Rot. Bonds3

About N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide

N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide (PubChem CID 22781433) has the molecular formula C21H13ClFN3OS2 and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
PubChem CID22781433
Molecular FormulaC21H13ClFN3OS2
Molecular Weight441.94 g/mol
Exact Mass441.02
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C21H13ClFN3OS2/c22-15-11-12(24-21(28)26-19(27)14-5-1-2-6-16(14)23)9-10-13(15)20-25-17-7-3-4-8-18(17)29-20/h1-11H,(H2,24,26,27,28)
InChIKeyNUQLNEOKBCYTFB-UHFFFAOYSA-N
XLogP5.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.88
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-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-fluorobenzamide
CID 1103996
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide (CID 22781433) is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1F.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is NUQLNEOKBCYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3OS2/c22-15-11-12(24-21(28)26-19(27)14-5-1-2-6-16(14)23)9-10-13(15)20-25-17-7-3-4-8-18(17)29-20/h1-11H,(H2,24,26,27,28).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 441.94 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 22781433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).