[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid

C17H16N2O3S3 — CID 161018253

IUPAC[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(CC2(c3csc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C17H16N2O3S3/c20-25(21,22)19-13-5-3-12(4-6-13)10-17(7-8-17)15-11-24-16(18-15)14-2-1-9-23-14/h1-6,9,11,19H,7-8,10H2,(H,20,21,22)
InChIKeyTXZZTEAMSTXFGA-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.36
Rot. Bonds6

About [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid

[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid (PubChem CID 161018253) has the molecular formula C17H16N2O3S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid
PubChem CID161018253
Molecular FormulaC17H16N2O3S3
Molecular Weight392.53 g/mol
Exact Mass392.03
IUPAC Name[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(CC2(c3csc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C17H16N2O3S3/c20-25(21,22)19-13-5-3-12(4-6-13)10-17(7-8-17)15-11-24-16(18-15)14-2-1-9-23-14/h1-6,9,11,19H,7-8,10H2,(H,20,21,22)
InChIKeyTXZZTEAMSTXFGA-UHFFFAOYSA-N
XLogP4.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid (CID 161018253) is [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(CC2(c3csc(-c4cccs4)n3)CC2)cc1.
What is the InChIKey of [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid?
The InChIKey is TXZZTEAMSTXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S3/c20-25(21,22)19-13-5-3-12(4-6-13)10-17(7-8-17)15-11-24-16(18-15)14-2-1-9-23-14/h1-6,9,11,19H,7-8,10H2,(H,20,21,22).
What are the key properties of [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid?
[4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid has a molecular weight of 392.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-thiophen-2-yl-1,3-thiazol-4-yl)cyclopropyl]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 161018253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).