2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine

C16H19N7O2S — CID 135499276

IUPAC2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine
SMILESCC(=O)NNc1nc(C)c(C(/C=C/c2ccccc2O)=N/N=C(N)N)s1
InChIInChI=1S/C16H19N7O2S/c1-9-14(26-16(19-9)23-20-10(2)24)12(21-22-15(17)18)8-7-11-5-3-4-6-13(11)25/h3-8,25H,1-2H3,(H,19,23)(H,20,24)(H4,17,18,22)/b8-7+,21-12+
InChIKeyNTLVAKQUJICNDB-LRWKZWCDSA-N
MW373.44 g/mol
LogP1.31
Rot. Bonds6

About 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine

2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine (PubChem CID 135499276) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine
PubChem CID135499276
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine
SMILESCC(=O)NNc1nc(C)c(C(/C=C/c2ccccc2O)=N/N=C(N)N)s1
InChIInChI=1S/C16H19N7O2S/c1-9-14(26-16(19-9)23-20-10(2)24)12(21-22-15(17)18)8-7-11-5-3-4-6-13(11)25/h3-8,25H,1-2H3,(H,19,23)(H,20,24)(H4,17,18,22)/b8-7+,21-12+
InChIKeyNTLVAKQUJICNDB-LRWKZWCDSA-N
XLogP1.31
TPSA151.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine (CID 135499276) is 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine is CC(=O)NNc1nc(C)c(C(/C=C/c2ccccc2O)=N/N=C(N)N)s1.
What is the InChIKey of 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine?
The InChIKey is NTLVAKQUJICNDB-LRWKZWCDSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-9-14(26-16(19-9)23-20-10(2)24)12(21-22-15(17)18)8-7-11-5-3-4-6-13(11)25/h3-8,25H,1-2H3,(H,19,23)(H,20,24)(H4,17,18,22)/b8-7+,21-12+.
What are the key properties of 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine?
2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine has a molecular weight of 373.44 g/mol, XLogP of 1.31, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine is sourced from PubChem (CID 135499276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).