N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide

C23H17BrClN3O2S2 — CID 3290495

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C23H17BrClN3O2S2/c1-2-30-19-10-7-13(11-16(19)25)21(29)28-23(31)27-17-9-8-14(24)12-15(17)22-26-18-5-3-4-6-20(18)32-22/h3-12H,2H2,1H3,(H2,27,28,29,31)
InChIKeyOVGUVSJZALQRHO-UHFFFAOYSA-N
MW546.90 g/mol
LogP6.90
Rot. Bonds5

About N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide (PubChem CID 3290495) has the molecular formula C23H17BrClN3O2S2 and a molecular weight of 546.90 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
PubChem CID3290495
Molecular FormulaC23H17BrClN3O2S2
Molecular Weight546.90 g/mol
Exact Mass544.96
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C23H17BrClN3O2S2/c1-2-30-19-10-7-13(11-16(19)25)21(29)28-23(31)27-17-9-8-14(24)12-15(17)22-26-18-5-3-4-6-20(18)32-22/h3-12H,2H2,1H3,(H2,27,28,29,31)
InChIKeyOVGUVSJZALQRHO-UHFFFAOYSA-N
XLogP6.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 56.90
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-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
CID 5168004
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2-chlorobenzamide
CID 4684584
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 3991064
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 4503334

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide (CID 3290495) is N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Cl.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide?
The InChIKey is OVGUVSJZALQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O2S2/c1-2-30-19-10-7-13(11-16(19)25)21(29)28-23(31)27-17-9-8-14(24)12-15(17)22-26-18-5-3-4-6-20(18)32-22/h3-12H,2H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide has a molecular weight of 546.90 g/mol, XLogP of 6.90, 5 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-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide is sourced from PubChem (CID 3290495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).