2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide

C16H11Cl2N3O2S2 — CID 135640948

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2S2/c17-10-5-9(6-11(18)15(10)23)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7+
InChIKeyUKTRXNWIBDCWAT-FBCYGCLPSA-N
MW412.32 g/mol
LogP4.55
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135640948) has the molecular formula C16H11Cl2N3O2S2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135640948
Molecular FormulaC16H11Cl2N3O2S2
Molecular Weight412.32 g/mol
Exact Mass410.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H11Cl2N3O2S2/c17-10-5-9(6-11(18)15(10)23)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7+
InChIKeyUKTRXNWIBDCWAT-FBCYGCLPSA-N
XLogP4.55
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 1001675
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136803625
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 46300952
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6872909
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide (CID 135640948) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is UKTRXNWIBDCWAT-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2S2/c17-10-5-9(6-11(18)15(10)23)7-19-21-14(22)8-24-16-20-12-3-1-2-4-13(12)25-16/h1-7,23H,8H2,(H,21,22)/b19-7+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 412.32 g/mol, XLogP of 4.55, 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-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135640948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).