2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one

C16H13N3O2S — CID 4143031

IUPAC2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one
SMILESCOc1ccc(C=NNc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-12-8-6-11(7-9-12)10-17-19-16-18-14-5-3-2-4-13(14)15(20)22-16/h2-10H,1H3,(H,18,19)
InChIKeyYGOOMHUFMQRHNG-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.11
Rot. Bonds4

About 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one

2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one (PubChem CID 4143031) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one
PubChem CID4143031
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one
SMILESCOc1ccc(C=NNc2nc3ccccc3c(=O)s2)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-12-8-6-11(7-9-12)10-17-19-16-18-14-5-3-2-4-13(14)15(20)22-16/h2-10H,1H3,(H,18,19)
InChIKeyYGOOMHUFMQRHNG-UHFFFAOYSA-N
XLogP3.11
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
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-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8878410
6-methyl-N-[(Z)-(4-phenoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 57395157
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-amine
CID 5339750
3-cyclohexyl-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 177494723
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
4-[[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3664485
N-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74253241
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one (CID 4143031) is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one is COc1ccc(C=NNc2nc3ccccc3c(=O)s2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one?
The InChIKey is YGOOMHUFMQRHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-21-12-8-6-11(7-9-12)10-17-19-16-18-14-5-3-2-4-13(14)15(20)22-16/h2-10H,1H3,(H,18,19).
What are the key properties of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one?
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one has a molecular weight of 311.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3,1-benzothiazin-4-one is sourced from PubChem (CID 4143031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).