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

C25H15BrClN3O2S2 — CID 17316302

IUPACN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H15BrClN3O2S2/c26-15-7-5-14(6-8-15)20-11-12-21(32-20)23(31)30-25(33)28-16-9-10-17(18(27)13-16)24-29-19-3-1-2-4-22(19)34-24/h1-13H,(H2,28,30,31,33)
InChIKeyAEVNLLJKHLDHHA-UHFFFAOYSA-N
MW568.91 g/mol
LogP7.77
Rot. Bonds4

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

N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (PubChem CID 17316302) has the molecular formula C25H15BrClN3O2S2 and a molecular weight of 568.91 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
PubChem CID17316302
Molecular FormulaC25H15BrClN3O2S2
Molecular Weight568.91 g/mol
Exact Mass566.95
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H15BrClN3O2S2/c26-15-7-5-14(6-8-15)20-11-12-21(32-20)23(31)30-25(33)28-16-9-10-17(18(27)13-16)24-29-19-3-1-2-4-22(19)34-24/h1-13H,(H2,28,30,31,33)
InChIKeyAEVNLLJKHLDHHA-UHFFFAOYSA-N
XLogP7.77
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 57.77
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-[[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)-3-chlorophenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17316306
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]-2,5-dichlorobenzamide
CID 23099305
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3965366
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
5-(4-bromophenyl)-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 21215397
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4279841

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (CID 17316302) is N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The InChIKey is AEVNLLJKHLDHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrClN3O2S2/c26-15-7-5-14(6-8-15)20-11-12-21(32-20)23(31)30-25(33)28-16-9-10-17(18(27)13-16)24-29-19-3-1-2-4-22(19)34-24/h1-13H,(H2,28,30,31,33).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide has a molecular weight of 568.91 g/mol, XLogP of 7.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).