N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide

C21H12Cl3N3OS2 — CID 23099305

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H12Cl3N3OS2/c22-11-5-8-15(23)14(9-11)19(28)27-21(29)25-12-6-7-13(16(24)10-12)20-26-17-3-1-2-4-18(17)30-20/h1-10H,(H2,25,27,28,29)
InChIKeyNCYGSRAHCNWHNB-UHFFFAOYSA-N
MW492.84 g/mol
LogP7.05
Rot. Bonds3

About N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide

N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide (PubChem CID 23099305) has the molecular formula C21H12Cl3N3OS2 and a molecular weight of 492.84 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
PubChem CID23099305
Molecular FormulaC21H12Cl3N3OS2
Molecular Weight492.84 g/mol
Exact Mass490.95
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H12Cl3N3OS2/c22-11-5-8-15(23)14(9-11)19(28)27-21(29)25-12-6-7-13(16(24)10-12)20-26-17-3-1-2-4-18(17)30-20/h1-10H,(H2,25,27,28,29)
InChIKeyNCYGSRAHCNWHNB-UHFFFAOYSA-N
XLogP7.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 57.05
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-fluorobenzamide
CID 22781433
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
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-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 17113970
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide (CID 23099305) is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide?
The InChIKey is NCYGSRAHCNWHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3OS2/c22-11-5-8-15(23)14(9-11)19(28)27-21(29)25-12-6-7-13(16(24)10-12)20-26-17-3-1-2-4-18(17)30-20/h1-10H,(H2,25,27,28,29).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide has a molecular weight of 492.84 g/mol, XLogP of 7.05, 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]-2,5-dichlorobenzamide is sourced from PubChem (CID 23099305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).