N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

C25H21N7O2S3 — CID 3382722

IUPACN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C25H21N7O2S3/c1-16(36-24-29-30-31-32(24)19-10-6-3-7-11-19)23(34)27-18-12-13-20-21(14-18)37-25(28-20)35-15-22(33)26-17-8-4-2-5-9-17/h2-14,16H,15H2,1H3,(H,26,33)(H,27,34)
InChIKeyTUVUBIGYFSAXHB-UHFFFAOYSA-N
MW547.69 g/mol
LogP5.12
Rot. Bonds9

About N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 3382722) has the molecular formula C25H21N7O2S3 and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
PubChem CID3382722
Molecular FormulaC25H21N7O2S3
Molecular Weight547.69 g/mol
Exact Mass547.09
IUPAC NameN-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C25H21N7O2S3/c1-16(36-24-29-30-31-32(24)19-10-6-3-7-11-19)23(34)27-18-12-13-20-21(14-18)37-25(28-20)35-15-22(33)26-17-8-4-2-5-9-17/h2-14,16H,15H2,1H3,(H,26,33)(H,27,34)
InChIKeyTUVUBIGYFSAXHB-UHFFFAOYSA-N
XLogP5.12
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-2-(2-anilino-2-oxoethyl)sulfanyl-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 126341422
(2R)-N-naphthalen-2-yl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762411
(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126343898
N-[2-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 124530107
N-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 23854682
(2S)-N-(4-bromophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762355
N-phenyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 18193854
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617
N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233864
(2S)-N-(3-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274422

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide (CID 3382722) is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1.
What is the InChIKey of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is TUVUBIGYFSAXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S3/c1-16(36-24-29-30-31-32(24)19-10-6-3-7-11-19)23(34)27-18-12-13-20-21(14-18)37-25(28-20)35-15-22(33)26-17-8-4-2-5-9-17/h2-14,16H,15H2,1H3,(H,26,33)(H,27,34).
What are the key properties of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide?
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 547.69 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 3382722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).