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

C22H20N6OS — CID 155551220

IUPAC4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(N)=O)cc3)cc2)nc1C
InChIInChI=1S/C22H20N6OS/c1-13-19(14(2)27-28-22(24)25)30-21(26-13)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20(23)29/h5-12H,1-2H3,(H2,23,29)(H4,24,25,28)/b27-14+
InChIKeyCVDZQBLSVZPEDI-MZJWZYIUSA-N
MW416.51 g/mol
LogP2.61
Rot. Bonds4

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

4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide (PubChem CID 155551220) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide
PubChem CID155551220
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(N)=O)cc3)cc2)nc1C
InChIInChI=1S/C22H20N6OS/c1-13-19(14(2)27-28-22(24)25)30-21(26-13)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20(23)29/h5-12H,1-2H3,(H2,23,29)(H4,24,25,28)/b27-14+
InChIKeyCVDZQBLSVZPEDI-MZJWZYIUSA-N
XLogP2.61
TPSA132.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.61
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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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]benzamide?
The IUPAC name of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide (CID 155551220) is 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C(N)=O)cc3)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]benzamide?
The InChIKey is CVDZQBLSVZPEDI-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H20N6OS/c1-13-19(14(2)27-28-22(24)25)30-21(26-13)18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)20(23)29/h5-12H,1-2H3,(H2,23,29)(H4,24,25,28)/b27-14+.
What are the key properties of 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide?
4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]benzamide has a molecular weight of 416.51 g/mol, XLogP of 2.61, 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]benzamide is sourced from PubChem (CID 155551220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).