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

C25H14Cl3N3O2S2 — CID 3965366

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H14Cl3N3O2S2/c26-14-5-3-4-13(10-14)20-8-9-21(33-20)23(32)31-25(34)30-19-11-15(16(27)12-17(19)28)24-29-18-6-1-2-7-22(18)35-24/h1-12H,(H2,30,31,32,34)
InChIKeyUSHBPRHRYOJABH-UHFFFAOYSA-N
MW558.90 g/mol
LogP8.31
Rot. Bonds4

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

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 3965366) has the molecular formula C25H14Cl3N3O2S2 and a molecular weight of 558.90 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID3965366
Molecular FormulaC25H14Cl3N3O2S2
Molecular Weight558.90 g/mol
Exact Mass556.96
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C25H14Cl3N3O2S2/c26-14-5-3-4-13(10-14)20-8-9-21(33-20)23(32)31-25(34)30-19-11-15(16(27)12-17(19)28)24-29-18-6-1-2-7-22(18)35-24/h1-12H,(H2,30,31,32,34)
InChIKeyUSHBPRHRYOJABH-UHFFFAOYSA-N
XLogP8.31
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3618448
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
(E)-N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315791
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316137
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3967066
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 3965366) is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc(Cl)c2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is USHBPRHRYOJABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3N3O2S2/c26-14-5-3-4-13(10-14)20-8-9-21(33-20)23(32)31-25(34)30-19-11-15(16(27)12-17(19)28)24-29-18-6-1-2-7-22(18)35-24/h1-12H,(H2,30,31,32,34).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 558.90 g/mol, XLogP of 8.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 3965366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).