methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate

C24H23N5O2S — CID 155555630

IUPACmethyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c(C)c1
InChIInChI=1S/C24H23N5O2S/c1-14-13-20(23(30)31-4)12-11-18(14)8-5-17-6-9-19(10-7-17)22-27-15(2)21(32-22)16(3)28-29-24(25)26/h6-7,9-13H,1-4H3,(H4,25,26,29)/b28-16+
InChIKeyKJCOWIAACDSFPL-LQKURTRISA-N
MW445.55 g/mol
LogP3.61
Rot. Bonds4

About methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate

methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate (PubChem CID 155555630) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
PubChem CID155555630
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Namemethyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c(C)c1
InChIInChI=1S/C24H23N5O2S/c1-14-13-20(23(30)31-4)12-11-18(14)8-5-17-6-9-19(10-7-17)22-27-15(2)21(32-22)16(3)28-29-24(25)26/h6-7,9-13H,1-4H3,(H4,25,26,29)/b28-16+
InChIKeyKJCOWIAACDSFPL-LQKURTRISA-N
XLogP3.61
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate (CID 155555630) is methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate is COC(=O)c1ccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c(C)c1.
What is the InChIKey of methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate?
The InChIKey is KJCOWIAACDSFPL-LQKURTRISA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-14-13-20(23(30)31-4)12-11-18(14)8-5-17-6-9-19(10-7-17)22-27-15(2)21(32-22)16(3)28-29-24(25)26/h6-7,9-13H,1-4H3,(H4,25,26,29)/b28-16+.
What are the key properties of methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate?
methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate has a molecular weight of 445.55 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate is sourced from PubChem (CID 155555630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).