methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate

C16H19N7O3S — CID 24951181

IUPACmethyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)nc1C
InChIInChI=1S/C16H19N7O3S/c1-8(22-23-14(17)18)10-4-6-11(7-5-10)20-15(25)21-16-19-9(2)12(27-16)13(24)26-3/h4-7H,1-3H3,(H4,17,18,23)(H2,19,20,21,25)/b22-8+
InChIKeyQGYQRUFQWUTLON-GZIVZEMBSA-N
MW389.44 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 24951181) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID24951181
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)nc1C
InChIInChI=1S/C16H19N7O3S/c1-8(22-23-14(17)18)10-4-6-11(7-5-10)20-15(25)21-16-19-9(2)12(27-16)13(24)26-3/h4-7H,1-3H3,(H4,17,18,23)(H2,19,20,21,25)/b22-8+
InChIKeyQGYQRUFQWUTLON-GZIVZEMBSA-N
XLogP1.88
TPSA157.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.88
H-Bond Donors ≤ 54
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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Related Compounds

CID 935079
CID 935079
CID 807772
CID 807772
CID 2072961
CID 2072961
CID 9582640
CID 9582640
CID 782862
CID 782862
CID 972118
CID 972118
CID 2472130
CID 2472130
CID 3941062
CID 3941062
CID 10853437
CID 10853437
CID 71543403
CID 71543403
CID 100253413
CID 100253413
CID 118096600
CID 118096600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 24951181) is methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)Nc2ccc(/C(C)=N/N=C(N)N)cc2)nc1C.
What is the InChIKey of methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QGYQRUFQWUTLON-GZIVZEMBSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-8(22-23-14(17)18)10-4-6-11(7-5-10)20-15(25)21-16-19-9(2)12(27-16)13(24)26-3/h4-7H,1-3H3,(H4,17,18,23)(H2,19,20,21,25)/b22-8+.
What are the key properties of methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 24951181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).