3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C16H19N3O3S2 — CID 18549904

IUPAC3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCNC(=O)Nc1snc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H19N3O3S2/c1-2-3-9-17-16(22)18-13-12(15(20)21)14(19-24-13)23-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyUPSDOYYIGIDTOZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.06
Rot. Bonds8

About 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549904) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549904
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCCCCNC(=O)Nc1snc(SCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H19N3O3S2/c1-2-3-9-17-16(22)18-13-12(15(20)21)14(19-24-13)23-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeyUPSDOYYIGIDTOZ-UHFFFAOYSA-N
XLogP4.06
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549904) is 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CCCCNC(=O)Nc1snc(SCc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is UPSDOYYIGIDTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-2-3-9-17-16(22)18-13-12(15(20)21)14(19-24-13)23-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).