ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate

C17H18FN5O3S — CID 42634724

IUPACethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(CC(=O)OCC)c3)c(F)cc2s1
InChIInChI=1S/C17H18FN5O3S/c1-3-19-16(25)22-17-21-13-5-11(12(18)6-14(13)27-17)10-7-20-23(8-10)9-15(24)26-4-2/h5-8H,3-4,9H2,1-2H3,(H2,19,21,22,25)
InChIKeyJZRXBECGGDEKGE-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate (PubChem CID 42634724) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
PubChem CID42634724
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(CC(=O)OCC)c3)c(F)cc2s1
InChIInChI=1S/C17H18FN5O3S/c1-3-19-16(25)22-17-21-13-5-11(12(18)6-14(13)27-17)10-7-20-23(8-10)9-15(24)26-4-2/h5-8H,3-4,9H2,1-2H3,(H2,19,21,22,25)
InChIKeyJZRXBECGGDEKGE-UHFFFAOYSA-N
XLogP3.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate (CID 42634724) is ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate is CCNC(=O)Nc1nc2cc(-c3cnn(CC(=O)OCC)c3)c(F)cc2s1.
What is the InChIKey of ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
The InChIKey is JZRXBECGGDEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c1-3-19-16(25)22-17-21-13-5-11(12(18)6-14(13)27-17)10-7-20-23(8-10)9-15(24)26-4-2/h5-8H,3-4,9H2,1-2H3,(H2,19,21,22,25).
What are the key properties of ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate has a molecular weight of 391.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 42634724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).