2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide

C21H17N3O2S2 — CID 135953187

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-13(20-15-7-3-2-6-14(15)10-11-17(20)25)23-24-19(26)12-27-21-22-16-8-4-5-9-18(16)28-21/h2-11,25H,12H2,1H3,(H,24,26)/b23-13-
InChIKeyBPRFYGIDVRYMAR-QRVIBDJDSA-N
MW407.52 g/mol
LogP4.79
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide (PubChem CID 135953187) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
PubChem CID135953187
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1c(O)ccc2ccccc12
InChIInChI=1S/C21H17N3O2S2/c1-13(20-15-7-3-2-6-14(15)10-11-17(20)25)23-24-19(26)12-27-21-22-16-8-4-5-9-18(16)28-21/h2-11,25H,12H2,1H3,(H,24,26)/b23-13-
InChIKeyBPRFYGIDVRYMAR-QRVIBDJDSA-N
XLogP4.79
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]acetamide
CID 7463335
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
CID 9358699
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(hex-5-en-2-ylideneamino)acetamide
CID 2878154
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 5340424
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 4054612
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[4-methyl-4-(5-methylfuran-2-yl)pentan-2-ylidene]amino]acetamide
CID 3776386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
CID 3278642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide (CID 135953187) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1c(O)ccc2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide?
The InChIKey is BPRFYGIDVRYMAR-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-13(20-15-7-3-2-6-14(15)10-11-17(20)25)23-24-19(26)12-27-21-22-16-8-4-5-9-18(16)28-21/h2-11,25H,12H2,1H3,(H,24,26)/b23-13-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide has a molecular weight of 407.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide is sourced from PubChem (CID 135953187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).