[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

C15H13ClN4O3S — CID 1136483

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1
InChIInChI=1S/C15H13ClN4O3S/c1-8-3-4-10-11(5-8)24-15(17-10)18-12(21)7-23-14(22)13-9(16)6-20(2)19-13/h3-6H,7H2,1-2H3,(H,17,18,21)
InChIKeyAWMHAAPAXICFEQ-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.79
Rot. Bonds4

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 1136483) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID1136483
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCc1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1
InChIInChI=1S/C15H13ClN4O3S/c1-8-3-4-10-11(5-8)24-15(17-10)18-12(21)7-23-14(22)13-9(16)6-20(2)19-13/h3-6H,7H2,1-2H3,(H,17,18,21)
InChIKeyAWMHAAPAXICFEQ-UHFFFAOYSA-N
XLogP2.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 1136483) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cc1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is AWMHAAPAXICFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-8-3-4-10-11(5-8)24-15(17-10)18-12(21)7-23-14(22)13-9(16)6-20(2)19-13/h3-6H,7H2,1-2H3,(H,17,18,21).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 1136483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).