N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide

C25H14BrCl2N3O2S2 — CID 17316137

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H14BrCl2N3O2S2/c26-14-7-5-13(6-8-14)19-9-10-20(33-19)23(32)31-25(34)30-22-16(11-15(27)12-17(22)28)24-29-18-3-1-2-4-21(18)35-24/h1-12H,(H2,30,31,32,34)
InChIKeyNVQLPVBWLYMKSC-UHFFFAOYSA-N
MW603.35 g/mol
LogP8.42
Rot. Bonds4

About N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide

N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (PubChem CID 17316137) has the molecular formula C25H14BrCl2N3O2S2 and a molecular weight of 603.35 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
PubChem CID17316137
Molecular FormulaC25H14BrCl2N3O2S2
Molecular Weight603.35 g/mol
Exact Mass600.91
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C25H14BrCl2N3O2S2/c26-14-7-5-13(6-8-14)19-9-10-20(33-19)23(32)31-25(34)30-22-16(11-15(27)12-17(22)28)24-29-18-3-1-2-4-21(18)35-24/h1-12H,(H2,30,31,32,34)
InChIKeyNVQLPVBWLYMKSC-UHFFFAOYSA-N
XLogP8.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.35
LogP ≤ 58.42
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)-3-chlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17316302
(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17316155
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]benzamide
CID 17104248
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17114771
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]thiophene-2-carboxamide
CID 2233664
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)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-[[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]carbamothioyl]-4-chlorobenzamide
CID 17316168
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 4602056

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide (CID 17316137) is N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
The InChIKey is NVQLPVBWLYMKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl2N3O2S2/c26-14-7-5-13(6-8-14)19-9-10-20(33-19)23(32)31-25(34)30-22-16(11-15(27)12-17(22)28)24-29-18-3-1-2-4-21(18)35-24/h1-12H,(H2,30,31,32,34).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide?
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide has a molecular weight of 603.35 g/mol, XLogP of 8.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-5-(4-bromophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).