[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C21H23ClN2O4S — CID 24572621

IUPAC[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)OCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C21H23ClN2O4S/c22-13-6-9-17-16(10-13)23-21(27)18(29-17)11-20(26)28-12-19(25)24(15-7-8-15)14-4-2-1-3-5-14/h4,6,9-10,15,18H,1-3,5,7-8,11-12H2,(H,23,27)
InChIKeyLSKIANIBVLQBIU-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.14
Rot. Bonds6

About [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 24572621) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID24572621
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)OCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C21H23ClN2O4S/c22-13-6-9-17-16(10-13)23-21(27)18(29-17)11-20(26)28-12-19(25)24(15-7-8-15)14-4-2-1-3-5-14/h4,6,9-10,15,18H,1-3,5,7-8,11-12H2,(H,23,27)
InChIKeyLSKIANIBVLQBIU-UHFFFAOYSA-N
XLogP4.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 24572621) is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(CC1Sc2ccc(Cl)cc2NC1=O)OCC(=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is LSKIANIBVLQBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c22-13-6-9-17-16(10-13)23-21(27)18(29-17)11-20(26)28-12-19(25)24(15-7-8-15)14-4-2-1-3-5-14/h4,6,9-10,15,18H,1-3,5,7-8,11-12H2,(H,23,27).
What are the key properties of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 434.95 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 24572621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).