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

C16H13N3O3S2 — CID 135544916

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H13N3O3S2/c20-12-6-5-10(7-13(12)21)8-17-19-15(22)9-23-16-18-11-3-1-2-4-14(11)24-16/h1-8,20-21H,9H2,(H,19,22)/b17-8+
InChIKeyMSFPBEJRMJTOBA-CAOOACKPSA-N
MW359.43 g/mol
LogP2.95
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135544916) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID135544916
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H13N3O3S2/c20-12-6-5-10(7-13(12)21)8-17-19-15(22)9-23-16-18-11-3-1-2-4-14(11)24-16/h1-8,20-21H,9H2,(H,19,22)/b17-8+
InChIKeyMSFPBEJRMJTOBA-CAOOACKPSA-N
XLogP2.95
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

1,2-Benzenediol, 4-(2-benzothiazolyl)-
CID 3027254
Acetic acid, (2-benzothiazolylthio)-, ((4-methoxyphenyl)methylene)hydrazide
CID 6871209
3-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(2-hydroxy-1-naphthyl)methylene]propanohydrazide
CID 135505315
3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,2-diol
CID 135775138
3-[3-(Benzothiazol-2-ylsulfanylmethyl)-4,5-dihydroxy-phenyl]-2-cyano-acrylamide
CID 44345327
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135545414
Acetic acid, (2-benzothiazolylthio)-, ((5-bromo-2-hydroxyphenyl)methylene)hydrazide, hydrate
CID 135580653
Acetic acid, (2-benzothiazolylthio)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135419521
3-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]propanehydrazide
CID 6863160
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6888597
4-(1,3-benzothiazol-2-yl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 118730272
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]butanehydrazide
CID 135567640

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide (CID 135544916) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MSFPBEJRMJTOBA-CAOOACKPSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c20-12-6-5-10(7-13(12)21)8-17-19-15(22)9-23-16-18-11-3-1-2-4-14(11)24-16/h1-8,20-21H,9H2,(H,19,22)/b17-8+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 359.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135544916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).