N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C31H31BrN6O5S2 — CID 3354909

IUPACN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(Br)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H31BrN6O5S2/c1-4-41-23-15-19(16-24(42-5-2)28(23)43-6-3)29(40)33-17-26-36-37-31(38(26)21-13-11-20(32)12-14-21)44-18-27(39)35-30-34-22-9-7-8-10-25(22)45-30/h7-16H,4-6,17-18H2,1-3H3,(H,33,40)(H,34,35,39)
InChIKeyBCIDPJRDRWEGGE-UHFFFAOYSA-N
MW711.66 g/mol
LogP6.50
Rot. Bonds14

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 3354909) has the molecular formula C31H31BrN6O5S2 and a molecular weight of 711.66 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
PubChem CID3354909
Molecular FormulaC31H31BrN6O5S2
Molecular Weight711.66 g/mol
Exact Mass710.10
IUPAC NameN-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(Br)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H31BrN6O5S2/c1-4-41-23-15-19(16-24(42-5-2)28(23)43-6-3)29(40)33-17-26-36-37-31(38(26)21-13-11-20(32)12-14-21)44-18-27(39)35-30-34-22-9-7-8-10-25(22)45-30/h7-16H,4-6,17-18H2,1-3H3,(H,33,40)(H,34,35,39)
InChIKeyBCIDPJRDRWEGGE-UHFFFAOYSA-N
XLogP6.50
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.66
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide with MolForge

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Related Compounds

N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173072
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173166
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 3261898
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914251
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 4191670
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 4687529
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4592530
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 4054505
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 3328242

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 3354909) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2-c2ccc(Br)cc2)cc(OCC)c1OCC.
What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
The InChIKey is BCIDPJRDRWEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN6O5S2/c1-4-41-23-15-19(16-24(42-5-2)28(23)43-6-3)29(40)33-17-26-36-37-31(38(26)21-13-11-20(32)12-14-21)44-18-27(39)35-30-34-22-9-7-8-10-25(22)45-30/h7-16H,4-6,17-18H2,1-3H3,(H,33,40)(H,34,35,39).
What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 711.66 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(4-bromophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 3354909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).