2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C20H18N4O3S3 — CID 16815364

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C20H18N4O3S3/c1-11(28-20-21-14-6-4-5-7-16(14)29-20)17(25)22-19-24-23-18(30-19)13-10-12(26-2)8-9-15(13)27-3/h4-11H,1-3H3,(H,22,24,25)
InChIKeyUAGPEPSIDCTLKU-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.95
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 16815364) has the molecular formula C20H18N4O3S3 and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID16815364
Molecular FormulaC20H18N4O3S3
Molecular Weight458.59 g/mol
Exact Mass458.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCOc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nc4ccccc4s3)s2)c1
InChIInChI=1S/C20H18N4O3S3/c1-11(28-20-21-14-6-4-5-7-16(14)29-20)17(25)22-19-24-23-18(30-19)13-10-12(26-2)8-9-15(13)27-3/h4-11H,1-3H3,(H,22,24,25)
InChIKeyUAGPEPSIDCTLKU-UHFFFAOYSA-N
XLogP4.95
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7248184
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7163778
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121120
N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 55753771

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 16815364) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is COc1ccc(OC)c(-c2nnc(NC(=O)C(C)Sc3nc4ccccc4s3)s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UAGPEPSIDCTLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S3/c1-11(28-20-21-14-6-4-5-7-16(14)29-20)17(25)22-19-24-23-18(30-19)13-10-12(26-2)8-9-15(13)27-3/h4-11H,1-3H3,(H,22,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 458.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 16815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).