3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid

C18H16N4O4S — CID 67711530

IUPAC3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2C=CN(c3ccc(C=CC(=O)O)cc3)S2(=O)=O)cc1
InChIInChI=1S/C18H16N4O4S/c19-18(20)14-4-8-16(9-5-14)22-12-11-21(27(22,25)26)15-6-1-13(2-7-15)3-10-17(23)24/h1-12H,(H3,19,20)(H,23,24)
InChIKeyJPHVHJIPBCGXJE-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.11
Rot. Bonds5

About 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid

3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid (PubChem CID 67711530) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid
PubChem CID67711530
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid
SMILES[H]/N=C(\N)c1ccc(N2C=CN(c3ccc(C=CC(=O)O)cc3)S2(=O)=O)cc1
InChIInChI=1S/C18H16N4O4S/c19-18(20)14-4-8-16(9-5-14)22-12-11-21(27(22,25)26)15-6-1-13(2-7-15)3-10-17(23)24/h1-12H,(H3,19,20)(H,23,24)
InChIKeyJPHVHJIPBCGXJE-UHFFFAOYSA-N
XLogP2.11
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-(4-aminosulfanylphenyl)prop-2-enoic acid
CID 154269247
4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 173497578
(E)-3-[4-(1,2,4-triazol-4-yl)phenyl]prop-2-enoic acid
CID 115342576
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid (CID 67711530) is 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid is [H]/N=C(\N)c1ccc(N2C=CN(c3ccc(C=CC(=O)O)cc3)S2(=O)=O)cc1.
What is the InChIKey of 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is JPHVHJIPBCGXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c19-18(20)14-4-8-16(9-5-14)22-12-11-21(27(22,25)26)15-6-1-13(2-7-15)3-10-17(23)24/h1-12H,(H3,19,20)(H,23,24).
What are the key properties of 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid?
3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 384.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67711530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).