N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

C18H24FN3O3S — CID 53171906

IUPACN-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C18H24FN3O3S/c1-3-21(4-2)11-9-20-18(23)17-15-6-5-10-22(15)14-8-7-13(19)12-16(14)26(17,24)25/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,23)
InChIKeyIXDHLNDIBSDKRM-UHFFFAOYSA-N
MW381.47 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide (PubChem CID 53171906) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
PubChem CID53171906
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC NameN-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C18H24FN3O3S/c1-3-21(4-2)11-9-20-18(23)17-15-6-5-10-22(15)14-8-7-13(19)12-16(14)26(17,24)25/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,23)
InChIKeyIXDHLNDIBSDKRM-UHFFFAOYSA-N
XLogP1.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide (CID 53171906) is N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide is CCN(CC)CCNC(=O)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
The InChIKey is IXDHLNDIBSDKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-3-21(4-2)11-9-20-18(23)17-15-6-5-10-22(15)14-8-7-13(19)12-16(14)26(17,24)25/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide?
N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-7-fluoro-5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide is sourced from PubChem (CID 53171906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).