[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate

C18H19N3O4S3 — CID 89199519

IUPAC[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate
SMILESC=C(NC(=O)c1ccc(OS(=O)(=O)C2CCC2)cc1)S/C(=C\N)c1nccs1
InChIInChI=1S/C18H19N3O4S3/c1-12(27-16(11-19)18-20-9-10-26-18)21-17(22)13-5-7-14(8-6-13)25-28(23,24)15-3-2-4-15/h5-11,15H,1-4,19H2,(H,21,22)/b16-11-
InChIKeyKLVLNWFUSKYAKG-WJDWOHSUSA-N
MW437.57 g/mol
LogP3.30
Rot. Bonds8

About [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate

[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate (PubChem CID 89199519) has the molecular formula C18H19N3O4S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate.

Molecular Properties

Compound Name[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate
PubChem CID89199519
Molecular FormulaC18H19N3O4S3
Molecular Weight437.57 g/mol
Exact Mass437.05
IUPAC Name[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate
SMILESC=C(NC(=O)c1ccc(OS(=O)(=O)C2CCC2)cc1)S/C(=C\N)c1nccs1
InChIInChI=1S/C18H19N3O4S3/c1-12(27-16(11-19)18-20-9-10-26-18)21-17(22)13-5-7-14(8-6-13)25-28(23,24)15-3-2-4-15/h5-11,15H,1-4,19H2,(H,21,22)/b16-11-
InChIKeyKLVLNWFUSKYAKG-WJDWOHSUSA-N
XLogP3.30
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate?
The IUPAC name of [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate (CID 89199519) is [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate.
What is the SMILES notation for [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate?
The canonical SMILES for [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate is C=C(NC(=O)c1ccc(OS(=O)(=O)C2CCC2)cc1)S/C(=C\N)c1nccs1.
What is the InChIKey of [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate?
The InChIKey is KLVLNWFUSKYAKG-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H19N3O4S3/c1-12(27-16(11-19)18-20-9-10-26-18)21-17(22)13-5-7-14(8-6-13)25-28(23,24)15-3-2-4-15/h5-11,15H,1-4,19H2,(H,21,22)/b16-11-.
What are the key properties of [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate?
[4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate has a molecular weight of 437.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(Z)-2-amino-1-(1,3-thiazol-2-yl)ethenyl]sulfanylethenylcarbamoyl]phenyl] cyclobutanesulfonate is sourced from PubChem (CID 89199519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).