2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol

C24H25N4O3S+ — CID 87673241

IUPAC2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol
SMILESCOc1ccc(/C(=N/N=c2/sc3ccccc3n2C)c2ccc[n+](CCO)c2)cc1OC
InChIInChI=1S/C24H25N4O3S/c1-27-19-8-4-5-9-22(19)32-24(27)26-25-23(18-7-6-12-28(16-18)13-14-29)17-10-11-20(30-2)21(15-17)31-3/h4-12,15-16,29H,13-14H2,1-3H3/q+1/b25-23-,26-24+
InChIKeyRHSGQSPWVDMROU-MJPLYFDISA-N
MW449.56 g/mol
LogP2.89
Rot. Bonds7

About 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol

2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol (PubChem CID 87673241) has the molecular formula C24H25N4O3S+ and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol
PubChem CID87673241
Molecular FormulaC24H25N4O3S+
Molecular Weight449.56 g/mol
Exact Mass449.16
IUPAC Name2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol
SMILESCOc1ccc(/C(=N/N=c2/sc3ccccc3n2C)c2ccc[n+](CCO)c2)cc1OC
InChIInChI=1S/C24H25N4O3S/c1-27-19-8-4-5-9-22(19)32-24(27)26-25-23(18-7-6-12-28(16-18)13-14-29)17-10-11-20(30-2)21(15-17)31-3/h4-12,15-16,29H,13-14H2,1-3H3/q+1/b25-23-,26-24+
InChIKeyRHSGQSPWVDMROU-MJPLYFDISA-N
XLogP2.89
TPSA72.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol with MolForge

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Related Compounds

(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
2-[2-methoxy-4-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenoxy]ethanol
CID 50990681
3-methyl-N-(1-phenylethylideneamino)-1,3-benzothiazol-2-imine
CID 624557
methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
CID 55771449
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
4-[(E)-C-methyl-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]phenol
CID 135842085
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 1345587
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
2,3-dimethoxy-6-[(Z)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]benzoate
CID 8973290
(E)-N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 97416572

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol (CID 87673241) is 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol is COc1ccc(/C(=N/N=c2/sc3ccccc3n2C)c2ccc[n+](CCO)c2)cc1OC.
What is the InChIKey of 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol?
The InChIKey is RHSGQSPWVDMROU-MJPLYFDISA-N. The full InChI is InChI=1S/C24H25N4O3S/c1-27-19-8-4-5-9-22(19)32-24(27)26-25-23(18-7-6-12-28(16-18)13-14-29)17-10-11-20(30-2)21(15-17)31-3/h4-12,15-16,29H,13-14H2,1-3H3/q+1/b25-23-,26-24+.
What are the key properties of 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol?
2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 449.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-C-(3,4-dimethoxyphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbonimidoyl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 87673241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).