ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate

C18H23N3O3S2 — CID 55813107

About ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate

ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 55813107) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 55813107
• Molecular Formula: C18H23N3O3S2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.12
• IUPAC Name: ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)NC(C(=O)Nc1ccc(Sc2nc(C)cs2)cc1)C(C)C
• InChI: InChI=1S/C18H23N3O3S2/c1-5-24-17(23)21-15(11(2)3)16(22)20-13-6-8-14(9-7-13)26-18-19-12(4)10-25-18/h6-11,15H,5H2,1-4H3,(H,20,22)(H,21,23)
• InChIKey: DLZQJXWRKLVIEY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate (CID 55813107) is ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1ccc(Sc2nc(C)cs2)cc1)C(C)C.

What is the InChIKey of ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate?

The InChIKey is DLZQJXWRKLVIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-5-24-17(23)21-15(11(2)3)16(22)20-13-6-8-14(9-7-13)26-18-19-12(4)10-25-18/h6-11,15H,5H2,1-4H3,(H,20,22)(H,21,23).

What are the key properties of ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate?

ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-methyl-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55813107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).