5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

C18H19F2N8O5S2+ — CID 151116114

IUPAC5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC(N)=NCCn1cc[n+](CC(=O)Nc2c(F)cc(S(=O)(=O)Nc3scnc3C(=O)O)cc2F)c1
InChIInChI=1S/C18H18F2N8O5S2/c19-11-5-10(35(32,33)26-16-15(17(30)31)24-8-34-16)6-12(20)14(11)25-13(29)7-28-4-3-27(9-28)2-1-23-18(21)22/h3-6,8-9,26H,1-2,7H2,(H5-,21,22,23,25,29,30,31)/p+1
InChIKeyMREIPSMNXGNVII-UHFFFAOYSA-O
MW529.53 g/mol
LogP-0.08
Rot. Bonds10

About 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid

5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 151116114) has the molecular formula C18H19F2N8O5S2+ and a molecular weight of 529.53 g/mol. Its IUPAC name is 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID151116114
Molecular FormulaC18H19F2N8O5S2+
Molecular Weight529.53 g/mol
Exact Mass529.09
IUPAC Name5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
SMILESNC(N)=NCCn1cc[n+](CC(=O)Nc2c(F)cc(S(=O)(=O)Nc3scnc3C(=O)O)cc2F)c1
InChIInChI=1S/C18H18F2N8O5S2/c19-11-5-10(35(32,33)26-16-15(17(30)31)24-8-34-16)6-12(20)14(11)25-13(29)7-28-4-3-27(9-28)2-1-23-18(21)22/h3-6,8-9,26H,1-2,7H2,(H5-,21,22,23,25,29,30,31)/p+1
InChIKeyMREIPSMNXGNVII-UHFFFAOYSA-O
XLogP-0.08
TPSA198.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[[3,5-difluoro-4-[[2-(3-methyltriazol-3-ium-1-yl)acetyl]amino]phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 150215753
5-[[3-fluoro-4-(hydrazinecarbonylamino)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137428998
5-[[4-[(2-amino-2-iminoethyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 137422185
5-[[4-[3-[(2-amino-2-iminoethyl)amino]-2-oxopropyl]-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161415854
5-[[4-(3-amino-2-oxopropyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 161073831
5-[(2,6-dichlorophenyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86566877
5-(2-aminoethylamino)-1,3-thiazole-4-carboxylic acid
CID 64631692
5-[[6-(2-oxopropyl)-3-pyridinyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 157431483
5-[(6-cyclohexyl-3-pyridinyl)sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 158942457
(2,2,2-trifluoroacetyl) 5-[[4-(2-aminoethoxycarbonylamino)-3-fluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylate
CID 175347159
5-(cyclohexylmethylsulfonylamino)-1,3-thiazole-4-carboxylic acid
CID 86566876
5-[(2-bromo-6-fluorophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107596866

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid (CID 151116114) is 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is NC(N)=NCCn1cc[n+](CC(=O)Nc2c(F)cc(S(=O)(=O)Nc3scnc3C(=O)O)cc2F)c1.
What is the InChIKey of 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MREIPSMNXGNVII-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F2N8O5S2/c19-11-5-10(35(32,33)26-16-15(17(30)31)24-8-34-16)6-12(20)14(11)25-13(29)7-28-4-3-27(9-28)2-1-23-18(21)22/h3-6,8-9,26H,1-2,7H2,(H5-,21,22,23,25,29,30,31)/p+1.
What are the key properties of 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 529.53 g/mol, XLogP of -0.08, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-[3-[2-(diaminomethylideneamino)ethyl]imidazol-1-ium-1-yl]acetyl]amino]-3,5-difluorophenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 151116114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).