2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid

C13H13N3O4S — CID 4317148

IUPAC2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
SMILESCn1c(=NN=C(CCC(=O)O)C(=O)O)sc2ccccc21
InChIInChI=1S/C13H13N3O4S/c1-16-9-4-2-3-5-10(9)21-13(16)15-14-8(12(19)20)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyAFSOOBYKPUSDAQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.45
Rot. Bonds5

About 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid

2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid (PubChem CID 4317148) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
PubChem CID4317148
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid
SMILESCn1c(=NN=C(CCC(=O)O)C(=O)O)sc2ccccc21
InChIInChI=1S/C13H13N3O4S/c1-16-9-4-2-3-5-10(9)21-13(16)15-14-8(12(19)20)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyAFSOOBYKPUSDAQ-UHFFFAOYSA-N
XLogP1.45
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 3342037
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
(3-methyl-1,3-benzothiazol-2-ylidene)hydrazine;propanal
CID 175534018
2-(benzenesulfonyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 18573226
N-[[3-(4-bromobutyl)-1,3-benzothiazol-2-ylidene]amino]-3-methyl-1,3-benzothiazol-2-imine
CID 72600489
1-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-prop-2-ynylurea
CID 98433969
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid?
The IUPAC name of 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid (CID 4317148) is 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid.
What is the SMILES notation for 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid?
The canonical SMILES for 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid is Cn1c(=NN=C(CCC(=O)O)C(=O)O)sc2ccccc21.
What is the InChIKey of 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid?
The InChIKey is AFSOOBYKPUSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-16-9-4-2-3-5-10(9)21-13(16)15-14-8(12(19)20)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid?
2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid has a molecular weight of 307.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]pentanedioic acid is sourced from PubChem (CID 4317148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).