3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C18H23N3O3S2 — CID 18549928

IUPAC3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)Nc1snc(SCc2ccc(C(C)(C)C)cc2)c1C(=O)O
InChIInChI=1S/C18H23N3O3S2/c1-18(2,3)12-8-6-11(7-9-12)10-25-15-13(16(22)23)14(26-20-15)19-17(24)21(4)5/h6-9H,10H2,1-5H3,(H,19,24)(H,22,23)
InChIKeyKMPWOVRJROHWBD-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.52
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549928) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549928
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)Nc1snc(SCc2ccc(C(C)(C)C)cc2)c1C(=O)O
InChIInChI=1S/C18H23N3O3S2/c1-18(2,3)12-8-6-11(7-9-12)10-25-15-13(16(22)23)14(26-20-15)19-17(24)21(4)5/h6-9H,10H2,1-5H3,(H,19,24)(H,22,23)
InChIKeyKMPWOVRJROHWBD-UHFFFAOYSA-N
XLogP4.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549928) is 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is CN(C)C(=O)Nc1snc(SCc2ccc(C(C)(C)C)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is KMPWOVRJROHWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-18(2,3)12-8-6-11(7-9-12)10-25-15-13(16(22)23)14(26-20-15)19-17(24)21(4)5/h6-9H,10H2,1-5H3,(H,19,24)(H,22,23).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 393.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfanyl]-5-(dimethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).