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

C25H14Cl2N4O4S2 — CID 3618448

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H14Cl2N4O4S2/c26-16-12-17(27)19(11-15(16)24-28-18-6-1-2-7-22(18)37-24)29-25(36)30-23(32)21-9-8-20(35-21)13-4-3-5-14(10-13)31(33)34/h1-12H,(H2,29,30,32,36)
InChIKeyBQWFKPCFOOFEAD-UHFFFAOYSA-N
MW569.45 g/mol
LogP7.57
Rot. Bonds5

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

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 3618448) has the molecular formula C25H14Cl2N4O4S2 and a molecular weight of 569.45 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID3618448
Molecular FormulaC25H14Cl2N4O4S2
Molecular Weight569.45 g/mol
Exact Mass567.98
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H14Cl2N4O4S2/c26-16-12-17(27)19(11-15(16)24-28-18-6-1-2-7-22(18)37-24)29-25(36)30-23(32)21-9-8-20(35-21)13-4-3-5-14(10-13)31(33)34/h1-12H,(H2,29,30,32,36)
InChIKeyBQWFKPCFOOFEAD-UHFFFAOYSA-N
XLogP7.57
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.45
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-chlorophenyl)furan-2-carboxamide
CID 3965366
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3598133
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3854248
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
5-(3-nitrophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4034082
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
(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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 3618448) is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is BQWFKPCFOOFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl2N4O4S2/c26-16-12-17(27)19(11-15(16)24-28-18-6-1-2-7-22(18)37-24)29-25(36)30-23(32)21-9-8-20(35-21)13-4-3-5-14(10-13)31(33)34/h1-12H,(H2,29,30,32,36).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 569.45 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3618448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).