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

C23H21N5O2S — CID 155521500

IUPACmethyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c1
InChIInChI=1S/C23H21N5O2S/c1-14-20(15(2)27-28-23(24)25)31-21(26-14)18-11-9-16(10-12-18)7-8-17-5-4-6-19(13-17)22(29)30-3/h4-6,9-13H,1-3H3,(H4,24,25,28)/b27-15+
InChIKeyHTFNEQRORPHZAC-JFLMPSFJSA-N
MW431.52 g/mol
LogP3.30
Rot. Bonds4

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

methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate (PubChem CID 155521500) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
PubChem CID155521500
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Namemethyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c1
InChIInChI=1S/C23H21N5O2S/c1-14-20(15(2)27-28-23(24)25)31-21(26-14)18-11-9-16(10-12-18)7-8-17-5-4-6-19(13-17)22(29)30-3/h4-6,9-13H,1-3H3,(H4,24,25,28)/b27-15+
InChIKeyHTFNEQRORPHZAC-JFLMPSFJSA-N
XLogP3.30
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.30
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'}

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Related Compounds

Methyl 3-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2552965
4-Methyl-5-{[(3-methylbenzoyl)oxy]ethanimidoyl}-2-phenyl-1,3-thiazole
CID 9581910
5-{[(4-Fluorobenzoyl)oxy]ethanimidoyl}-4-methyl-2-phenyl-1,3-thiazole
CID 9581912
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
Ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
CID 71568952
4-Methyl-2-phenyl-5-({[3-(trifluoromethyl)benzoyl]oxy}ethanimidoyl)-1,3-thiazole
CID 9581911
methyl 2-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
CID 155524834
4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid
CID 155538668
4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide
CID 155551220
methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
CID 155555630
2-(4-Methylphenyl)-2-oxoethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 15943677

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate (CID 155521500) is methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/N=C(N)N)s3)cc2)c1.
What is the InChIKey of methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate?
The InChIKey is HTFNEQRORPHZAC-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-20(15(2)27-28-23(24)25)31-21(26-14)18-11-9-16(10-12-18)7-8-17-5-4-6-19(13-17)22(29)30-3/h4-6,9-13H,1-3H3,(H4,24,25,28)/b27-15+.
What are the key properties of methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate?
methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate has a molecular weight of 431.52 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 155521500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).