N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide

C22H14BrCl2N3O2S2 — CID 4651005

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H14BrCl2N3O2S2/c1-30-18-7-6-11(8-13(18)23)20(29)28-22(31)27-17-9-12(14(24)10-15(17)25)21-26-16-4-2-3-5-19(16)32-21/h2-10H,1H3,(H2,27,28,29,31)
InChIKeyPSRIODXGWYCYEK-UHFFFAOYSA-N
MW567.32 g/mol
LogP7.17
Rot. Bonds4

About N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide (PubChem CID 4651005) has the molecular formula C22H14BrCl2N3O2S2 and a molecular weight of 567.32 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
PubChem CID4651005
Molecular FormulaC22H14BrCl2N3O2S2
Molecular Weight567.32 g/mol
Exact Mass564.91
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1Br
InChIInChI=1S/C22H14BrCl2N3O2S2/c1-30-18-7-6-11(8-13(18)23)20(29)28-22(31)27-17-9-12(14(24)10-15(17)25)21-26-16-4-2-3-5-19(16)32-21/h2-10H,1H3,(H2,27,28,29,31)
InChIKeyPSRIODXGWYCYEK-UHFFFAOYSA-N
XLogP7.17
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.32
LogP ≤ 57.17
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-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3598133
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 17316107
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]benzamide
CID 4210852
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3266914

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide (CID 4651005) is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)c(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The InChIKey is PSRIODXGWYCYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2N3O2S2/c1-30-18-7-6-11(8-13(18)23)20(29)28-22(31)27-17-9-12(14(24)10-15(17)25)21-26-16-4-2-3-5-19(16)32-21/h2-10H,1H3,(H2,27,28,29,31).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide has a molecular weight of 567.32 g/mol, XLogP of 7.17, 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]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 4651005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).