2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C14H14N4O2S — CID 168626917

IUPAC2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC#CCOc1ccc(OC)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C14H14N4O2S/c1-3-6-20-12-5-4-11(19-2)7-10(12)8-16-18-14-17-13(15)9-21-14/h1,4-5,7-9H,6,15H2,2H3,(H,17,18)
InChIKeyBXPQHMHPZLYHOX-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.19
Rot. Bonds6

About 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626917) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626917
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC#CCOc1ccc(OC)cc1C=NNc1nc(N)cs1
InChIInChI=1S/C14H14N4O2S/c1-3-6-20-12-5-4-11(19-2)7-10(12)8-16-18-14-17-13(15)9-21-14/h1,4-5,7-9H,6,15H2,2H3,(H,17,18)
InChIKeyBXPQHMHPZLYHOX-UHFFFAOYSA-N
XLogP2.19
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
methyl 2-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110536796
1-(2-methoxyphenyl)-N-[(E)-(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 17245574
2-N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626848
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
CID 168627423
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 5349994
2-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626867
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168626539
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
4-[2-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol;hydrobromide
CID 172885904

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626917) is 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is C#CCOc1ccc(OC)cc1C=NNc1nc(N)cs1.
What is the InChIKey of 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is BXPQHMHPZLYHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-3-6-20-12-5-4-11(19-2)7-10(12)8-16-18-14-17-13(15)9-21-14/h1,4-5,7-9H,6,15H2,2H3,(H,17,18).
What are the key properties of 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 302.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).