N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide

C14H14N2O3S2 — CID 60815253

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H14N2O3S2/c17-9-5-4-8-13-10-15-14(20-13)16-21(18,19)11-12-6-2-1-3-7-12/h1-3,6-7,10,17H,5,9,11H2,(H,15,16)
InChIKeyQCUWTBCGIAKHAM-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.82
Rot. Bonds5

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide (PubChem CID 60815253) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
PubChem CID60815253
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H14N2O3S2/c17-9-5-4-8-13-10-15-14(20-13)16-21(18,19)11-12-6-2-1-3-7-12/h1-3,6-7,10,17H,5,9,11H2,(H,15,16)
InChIKeyQCUWTBCGIAKHAM-UHFFFAOYSA-N
XLogP1.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide (CID 60815253) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?
The InChIKey is QCUWTBCGIAKHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c17-9-5-4-8-13-10-15-14(20-13)16-21(18,19)11-12-6-2-1-3-7-12/h1-3,6-7,10,17H,5,9,11H2,(H,15,16).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 60815253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).