2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate

C18H16N3O4S- — CID 8973290

IUPAC2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\N=c2\sc3ccccc3n2C)c(C(=O)[O-])c1OC
InChIInChI=1S/C18H17N3O4S/c1-21-12-6-4-5-7-14(12)26-18(21)20-19-10-11-8-9-13(24-2)16(25-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)/p-1/b19-10-,20-18+
InChIKeyWRNYOLQVHULNEL-MNJINHJASA-M
MW370.41 g/mol
LogP1.56
Rot. Bonds5

About 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate

2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate (PubChem CID 8973290) has the molecular formula C18H16N3O4S- and a molecular weight of 370.41 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
PubChem CID8973290
Molecular FormulaC18H16N3O4S-
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\N=c2\sc3ccccc3n2C)c(C(=O)[O-])c1OC
InChIInChI=1S/C18H17N3O4S/c1-21-12-6-4-5-7-14(12)26-18(21)20-19-10-11-8-9-13(24-2)16(25-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)/p-1/b19-10-,20-18+
InChIKeyWRNYOLQVHULNEL-MNJINHJASA-M
XLogP1.56
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
2-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoic acid
CID 6903912
4-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-[3-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 121304235
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
2,6-dibromo-4-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135615987
(E)-3-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 6898197

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate (CID 8973290) is 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate is COc1ccc(/C=N\N=c2\sc3ccccc3n2C)c(C(=O)[O-])c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate?
The InChIKey is WRNYOLQVHULNEL-MNJINHJASA-M. The full InChI is InChI=1S/C18H17N3O4S/c1-21-12-6-4-5-7-14(12)26-18(21)20-19-10-11-8-9-13(24-2)16(25-3)15(11)17(22)23/h4-10H,1-3H3,(H,22,23)/p-1/b19-10-,20-18+.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate?
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8973290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).