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

C23H21N5O2S — CID 155538668

IUPAC4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(=O)O)c(C)c3)cc2)nc1C
InChIInChI=1S/C23H21N5O2S/c1-13-12-17(8-11-19(13)22(29)30)5-4-16-6-9-18(10-7-16)21-26-14(2)20(31-21)15(3)27-28-23(24)25/h6-12H,1-3H3,(H,29,30)(H4,24,25,28)/b27-15+
InChIKeyPNLZDGBIPVJNJT-JFLMPSFJSA-N
MW431.52 g/mol
LogP3.52
Rot. Bonds4

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

4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid (PubChem CID 155538668) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid
PubChem CID155538668
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(=O)O)c(C)c3)cc2)nc1C
InChIInChI=1S/C23H21N5O2S/c1-13-12-17(8-11-19(13)22(29)30)5-4-16-6-9-18(10-7-16)21-26-14(2)20(31-21)15(3)27-28-23(24)25/h6-12H,1-3H3,(H,29,30)(H4,24,25,28)/b27-15+
InChIKeyPNLZDGBIPVJNJT-JFLMPSFJSA-N
XLogP3.52
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-Methyl-5-{[(3-methylbenzoyl)oxy]ethanimidoyl}-2-phenyl-1,3-thiazole
CID 9581910
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785
4-[5-Methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 71571262
5-methyl-2-[(E)-[methyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 132157904
Benzoic acid, 4-methyl-3-(4-methyl-2-thiazolyl)-
CID 215198
4-[5-(carboxymethyl)-4-phenyl-1,3-thiazol-2-yl]benzoic Acid
CID 1472848
4-Methyl-2-phenyl-5-({[3-(trifluoromethyl)benzoyl]oxy}ethanimidoyl)-1,3-thiazole
CID 9581911
3-(4-p-Tolylthiazol-2-yl)benzoic acid
CID 40165873
3-[4-(2-Amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71456020
4-[3-(2-Amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71457823
methyl 3-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
CID 155521500
methyl 2-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzoate
CID 155524834

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid (CID 155538668) is 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(=O)O)c(C)c3)cc2)nc1C.
What is the InChIKey of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid?
The InChIKey is PNLZDGBIPVJNJT-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-13-12-17(8-11-19(13)22(29)30)5-4-16-6-9-18(10-7-16)21-26-14(2)20(31-21)15(3)27-28-23(24)25/h6-12H,1-3H3,(H,29,30)(H4,24,25,28)/b27-15+.
What are the key properties of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid?
4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid has a molecular weight of 431.52 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-2-methylbenzoic acid is sourced from PubChem (CID 155538668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).