N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C22H18N4O2S2 — CID 6883306

IUPACN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C22H18N4O2S2/c1-28-19-7-6-15(13-24-26-21(27)16-8-10-23-11-9-16)12-17(19)14-29-22-25-18-4-2-3-5-20(18)30-22/h2-13H,14H2,1H3,(H,26,27)/b24-13+
InChIKeyMRXBGFJPRIUPTD-ZMOGYAJESA-N
MW434.55 g/mol
LogP4.76
Rot. Bonds7

About N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6883306) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID6883306
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC NameN-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1
InChIInChI=1S/C22H18N4O2S2/c1-28-19-7-6-15(13-24-26-21(27)16-8-10-23-11-9-16)12-17(19)14-29-22-25-18-4-2-3-5-20(18)30-22/h2-13H,14H2,1H3,(H,26,27)/b24-13+
InChIKeyMRXBGFJPRIUPTD-ZMOGYAJESA-N
XLogP4.76
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.76
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'}

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Related Compounds

Acetic acid, (2-benzothiazolylthio)-, ((4-methoxyphenyl)methylene)hydrazide
CID 6871209
N'-[(E)-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}methylidene]pyridine-3-carbohydrazide
CID 9676619
N'-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxybenzylidene}-2-chlorobenzohydrazide
CID 9690828
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6888597
1-ethyl-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
CID 156022170
3-chloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6881909
2-[(4-Methoxyphenyl)-pyridin-3-ylmethyl]sulfanyl-1,3-benzothiazole
CID 45273731
4-(1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 118730267
2-(1,3-Benzothiazol-2-ylthio)-N'-(4-propoxybenzylidene)acetohydrazide
CID 5711432
3-(1,3-benzothiazol-2-ylthio)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 1539494
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]acetamide
CID 76326663
N'-[3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoyl]-1,3-benzothiazole-6-carbohydrazide
CID 68663100

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 6883306) is N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CSc1nc2ccccc2s1.
What is the InChIKey of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is MRXBGFJPRIUPTD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-28-19-7-6-15(13-24-26-21(27)16-8-10-23-11-9-16)12-17(19)14-29-22-25-18-4-2-3-5-20(18)30-22/h2-13H,14H2,1H3,(H,26,27)/b24-13+.
What are the key properties of N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6883306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).