[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid

C21H23N3O3S2 — CID 174499618

IUPAC[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
SMILESCC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(CS(=O)O)cc2)s1
InChIInChI=1S/C21H23N3O3S2/c1-14(25)23-21-24-19(17-8-4-15(5-9-17)3-2-12-22)20(28-21)18-10-6-16(7-11-18)13-29(26)27/h4-11H,2-3,12-13,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyGQPDWKUPBYVPSG-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.05
Rot. Bonds8

About [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid

[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 174499618) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
PubChem CID174499618
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid
SMILESCC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(CS(=O)O)cc2)s1
InChIInChI=1S/C21H23N3O3S2/c1-14(25)23-21-24-19(17-8-4-15(5-9-17)3-2-12-22)20(28-21)18-10-6-16(7-11-18)13-29(26)27/h4-11H,2-3,12-13,22H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyGQPDWKUPBYVPSG-UHFFFAOYSA-N
XLogP4.05
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid (CID 174499618) is [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid is CC(=O)Nc1nc(-c2ccc(CCCN)cc2)c(-c2ccc(CS(=O)O)cc2)s1.
What is the InChIKey of [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is GQPDWKUPBYVPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14(25)23-21-24-19(17-8-4-15(5-9-17)3-2-12-22)20(28-21)18-10-6-16(7-11-18)13-29(26)27/h4-11H,2-3,12-13,22H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid?
[4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 429.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetamido-4-[4-(3-aminopropyl)phenyl]-1,3-thiazol-5-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).