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

C16H13N3O2S — CID 6903912

IUPAC2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
SMILESCn1/c(=N\N=C\c2ccccc2C(=O)O)sc2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-19-13-8-4-5-9-14(13)22-16(19)18-17-10-11-6-2-3-7-12(11)15(20)21/h2-10H,1H3,(H,20,21)/b17-10+,18-16+
InChIKeyILNDGJBAJFOIBE-NSDISPIVSA-N
MW311.37 g/mol
LogP2.87
Rot. Bonds3

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

2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid (PubChem CID 6903912) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
PubChem CID6903912
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
SMILESCn1/c(=N\N=C\c2ccccc2C(=O)O)sc2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-19-13-8-4-5-9-14(13)22-16(19)18-17-10-11-6-2-3-7-12(11)15(20)21/h2-10H,1H3,(H,20,21)/b17-10+,18-16+
InChIKeyILNDGJBAJFOIBE-NSDISPIVSA-N
XLogP2.87
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methoxy-6-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 2370611
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
CID 8973290
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
(Z)-3-methyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-imine
CID 6904562
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid (CID 6903912) is 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid is Cn1/c(=N\N=C\c2ccccc2C(=O)O)sc2ccccc21.
What is the InChIKey of 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid?
The InChIKey is ILNDGJBAJFOIBE-NSDISPIVSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-19-13-8-4-5-9-14(13)22-16(19)18-17-10-11-6-2-3-7-12(11)15(20)21/h2-10H,1H3,(H,20,21)/b17-10+,18-16+.
What are the key properties of 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid has a molecular weight of 311.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6903912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).