2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

C18H19N3O2S2 — CID 141483854

IUPAC2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3cc(N)ccc3s2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11(12-3-6-14(23-2)7-4-12)20-17(22)10-24-18-21-15-9-13(19)5-8-16(15)25-18/h3-9,11H,10,19H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyKULTVPCVNBYQLV-NSHDSACASA-N
MW373.50 g/mol
LogP3.86
Rot. Bonds6

About 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 141483854) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
PubChem CID141483854
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NC(=O)CSc2nc3cc(N)ccc3s2)cc1
InChIInChI=1S/C18H19N3O2S2/c1-11(12-3-6-14(23-2)7-4-12)20-17(22)10-24-18-21-15-9-13(19)5-8-16(15)25-18/h3-9,11H,10,19H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyKULTVPCVNBYQLV-NSHDSACASA-N
XLogP3.86
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
2,4-dimethoxy-N-[2-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 174863473
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7756757
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 23768398
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
4-(difluoromethoxy)-2-methoxy-N-[2-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 141483827
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 28574214

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide (CID 141483854) is 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@H](C)NC(=O)CSc2nc3cc(N)ccc3s2)cc1.
What is the InChIKey of 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is KULTVPCVNBYQLV-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11(12-3-6-14(23-2)7-4-12)20-17(22)10-24-18-21-15-9-13(19)5-8-16(15)25-18/h3-9,11H,10,19H2,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide?
2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 141483854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).