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

C26H17Cl2N3O2S2 — CID 17316324

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C26H17Cl2N3O2S2/c27-18-10-9-17(13-19(18)28)21-11-12-22(33-21)24(32)31-26(34)29-14-15-5-7-16(8-6-15)25-30-20-3-1-2-4-23(20)35-25/h1-13H,14H2,(H2,29,31,32,34)
InChIKeyJNSSNATXEGCIHE-UHFFFAOYSA-N
MW538.48 g/mol
LogP7.33
Rot. Bonds5

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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17316324) has the molecular formula C26H17Cl2N3O2S2 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17316324
Molecular FormulaC26H17Cl2N3O2S2
Molecular Weight538.48 g/mol
Exact Mass537.01
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C26H17Cl2N3O2S2/c27-18-10-9-17(13-19(18)28)21-11-12-22(33-21)24(32)31-26(34)29-14-15-5-7-16(8-6-15)25-30-20-3-1-2-4-23(20)35-25/h1-13H,14H2,(H2,29,31,32,34)
InChIKeyJNSSNATXEGCIHE-UHFFFAOYSA-N
XLogP7.33
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 57.33
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-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
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)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 3965366
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]-3-nitrobenzamide
CID 17104281
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759
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)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17316324) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is JNSSNATXEGCIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O2S2/c27-18-10-9-17(13-19(18)28)21-11-12-22(33-21)24(32)31-26(34)29-14-15-5-7-16(8-6-15)25-30-20-3-1-2-4-23(20)35-25/h1-13H,14H2,(H2,29,31,32,34).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 538.48 g/mol, XLogP of 7.33, 5 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)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).