[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate

C17H15N3O2S2 — CID 28886287

IUPAC[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-11-6-8-12(9-7-11)16(21)22-20-15(18)10-23-17-19-13-4-2-3-5-14(13)24-17/h2-9H,10H2,1H3,(H2,18,20)
InChIKeyNRCDCGOKTKEHNH-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.83
Rot. Bonds5

About [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate

[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate (PubChem CID 28886287) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
PubChem CID28886287
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15N3O2S2/c1-11-6-8-12(9-7-11)16(21)22-20-15(18)10-23-17-19-13-4-2-3-5-14(13)24-17/h2-9H,10H2,1H3,(H2,18,20)
InChIKeyNRCDCGOKTKEHNH-UHFFFAOYSA-N
XLogP3.83
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532
[(Z)-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3,4-trimethoxyphenyl)ethylidene]amino] benzoate
CID 11627367
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1299526
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 1159318
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate?
The IUPAC name of [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate (CID 28886287) is [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C(\N)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate?
The InChIKey is NRCDCGOKTKEHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-11-6-8-12(9-7-11)16(21)22-20-15(18)10-23-17-19-13-4-2-3-5-14(13)24-17/h2-9H,10H2,1H3,(H2,18,20).
What are the key properties of [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate?
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate has a molecular weight of 357.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 28886287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).