4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid

C10H14ClN3O3S — CID 80687094

IUPAC4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)CN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H14ClN3O3S/c1-5(2)12-6(15)4-14(3)10-13-8(11)7(18-10)9(16)17/h5H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyRUBGDDRVAZQADW-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.46
Rot. Bonds5

About 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80687094) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80687094
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)NC(=O)CN(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C10H14ClN3O3S/c1-5(2)12-6(15)4-14(3)10-13-8(11)7(18-10)9(16)17/h5H,4H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyRUBGDDRVAZQADW-UHFFFAOYSA-N
XLogP1.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid (CID 80687094) is 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid is CC(C)NC(=O)CN(C)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RUBGDDRVAZQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-5(2)12-6(15)4-14(3)10-13-8(11)7(18-10)9(16)17/h5H,4H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 291.76 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).