CID 143964823

C18H22N3O5S2+ — CID 143964823

IUPAC—
SMILESCC(C)(CO)c1cc(NC(=O)C(C)(C)[S+](=O)(O)c2ccc3ncsc3c2)on1
InChIInChI=1S/C18H21N3O5S2/c1-17(2,9-22)14-8-15(26-21-14)20-16(23)18(3,4)28(24,25)11-5-6-12-13(7-11)27-10-19-12/h5-8,10,22H,9H2,1-4H3,(H-,20,21,23,24,25)/p+1
InChIKeyHDYMZSZIUULIDH-UHFFFAOYSA-O
MW424.52 g/mol
LogP3.30
Rot. Bonds6

About CID 143964823

CID 143964823 (PubChem CID 143964823) has the molecular formula C18H22N3O5S2+ and a molecular weight of 424.52 g/mol.

Molecular Properties

Compound NameCID 143964823
PubChem CID143964823
Molecular FormulaC18H22N3O5S2+
Molecular Weight424.52 g/mol
Exact Mass424.10
IUPAC Name—
SMILESCC(C)(CO)c1cc(NC(=O)C(C)(C)[S+](=O)(O)c2ccc3ncsc3c2)on1
InChIInChI=1S/C18H21N3O5S2/c1-17(2,9-22)14-8-15(26-21-14)20-16(23)18(3,4)28(24,25)11-5-6-12-13(7-11)27-10-19-12/h5-8,10,22H,9H2,1-4H3,(H-,20,21,23,24,25)/p+1
InChIKeyHDYMZSZIUULIDH-UHFFFAOYSA-O
XLogP3.30
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-6-yl)-2-methylpropan-1-ol
CID 117296528
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 70820826
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 86264843
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpentanamide;hydrochloride
CID 119734502
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,3-benzothiazole-6-carboxamide
CID 103843357

Frequently Asked Questions

What is the IUPAC name of CID 143964823?
The IUPAC name of CID 143964823 (CID 143964823) is not available.
What is the SMILES notation for CID 143964823?
The canonical SMILES for CID 143964823 is CC(C)(CO)c1cc(NC(=O)C(C)(C)[S+](=O)(O)c2ccc3ncsc3c2)on1.
What is the InChIKey of CID 143964823?
The InChIKey is HDYMZSZIUULIDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5S2/c1-17(2,9-22)14-8-15(26-21-14)20-16(23)18(3,4)28(24,25)11-5-6-12-13(7-11)27-10-19-12/h5-8,10,22H,9H2,1-4H3,(H-,20,21,23,24,25)/p+1.
What are the key properties of CID 143964823?
CID 143964823 has a molecular weight of 424.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143964823 is sourced from PubChem (CID 143964823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).