N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide

C25H23N5O4S2 — CID 5019484

IUPACN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3nc(SCn4nnc5ccccc54)sc3c2)c(OC)c1OC
InChIInChI=1S/C25H23N5O4S2/c1-32-20-11-8-15(23(33-2)24(20)34-3)12-22(31)26-16-9-10-18-21(13-16)36-25(27-18)35-14-30-19-7-5-4-6-17(19)28-29-30/h4-11,13H,12,14H2,1-3H3,(H,26,31)
InChIKeyAKMGPDNOTPTRKM-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.00
Rot. Bonds9

About N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide

N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide (PubChem CID 5019484) has the molecular formula C25H23N5O4S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide
PubChem CID5019484
Molecular FormulaC25H23N5O4S2
Molecular Weight521.62 g/mol
Exact Mass521.12
IUPAC NameN-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3nc(SCn4nnc5ccccc54)sc3c2)c(OC)c1OC
InChIInChI=1S/C25H23N5O4S2/c1-32-20-11-8-15(23(33-2)24(20)34-3)12-22(31)26-16-9-10-18-21(13-16)36-25(27-18)35-14-30-19-7-5-4-6-17(19)28-29-30/h4-11,13H,12,14H2,1-3H3,(H,26,31)
InChIKeyAKMGPDNOTPTRKM-UHFFFAOYSA-N
XLogP5.00
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 3702545
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(propan-2-ylideneamino)oxypropanamide
CID 3416137
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372
2-naphthalen-1-yl-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 5074035
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
2-methoxy-N-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940579
N-[2-[(2-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 3314054
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 46264270
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The IUPAC name of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide (CID 5019484) is N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc3nc(SCn4nnc5ccccc54)sc3c2)c(OC)c1OC.
What is the InChIKey of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide?
The InChIKey is AKMGPDNOTPTRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S2/c1-32-20-11-8-15(23(33-2)24(20)34-3)12-22(31)26-16-9-10-18-21(13-16)36-25(27-18)35-14-30-19-7-5-4-6-17(19)28-29-30/h4-11,13H,12,14H2,1-3H3,(H,26,31).
What are the key properties of N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide?
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide has a molecular weight of 521.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-2-(2,3,4-trimethoxyphenyl)acetamide is sourced from PubChem (CID 5019484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).