N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide

C21H14ClN3OS2 — CID 2268428

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H14ClN3OS2/c22-16-6-2-1-5-15(16)19(26)25-21(27)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)28-20/h1-12H,(H2,23,25,26,27)
InChIKeyXPHBKUFWVABBBG-UHFFFAOYSA-N
MW423.95 g/mol
LogP5.74
Rot. Bonds3

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 2268428) has the molecular formula C21H14ClN3OS2 and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
PubChem CID2268428
Molecular FormulaC21H14ClN3OS2
Molecular Weight423.95 g/mol
Exact Mass423.03
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Cl
InChIInChI=1S/C21H14ClN3OS2/c22-16-6-2-1-5-15(16)19(26)25-21(27)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)28-20/h1-12H,(H2,23,25,26,27)
InChIKeyXPHBKUFWVABBBG-UHFFFAOYSA-N
XLogP5.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.95
LogP ≤ 55.74
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-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22782424
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 885171
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008643
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 71825386
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2902673
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide (CID 2268428) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Cl.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is XPHBKUFWVABBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3OS2/c22-16-6-2-1-5-15(16)19(26)25-21(27)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)28-20/h1-12H,(H2,23,25,26,27).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 423.95 g/mol, XLogP of 5.74, 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)phenyl]carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 2268428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).