ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate

C19H13ClF3N3O3S2 — CID 22903541

IUPACethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cc(Cl)cnc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13ClF3N3O3S2/c1-2-29-14(27)5-12-19(28)26(18-11(30-12)3-8(20)6-24-18)7-13-25-16-15(23)9(21)4-10(22)17(16)31-13/h3-4,6,12H,2,5,7H2,1H3
InChIKeyDRLBHINYMONQDU-UHFFFAOYSA-N
MW487.91 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate

ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate (PubChem CID 22903541) has the molecular formula C19H13ClF3N3O3S2 and a molecular weight of 487.91 g/mol. Its IUPAC name is ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate
PubChem CID22903541
Molecular FormulaC19H13ClF3N3O3S2
Molecular Weight487.91 g/mol
Exact Mass487.00
IUPAC Nameethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate
SMILESCCOC(=O)CC1Sc2cc(Cl)cnc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
InChIInChI=1S/C19H13ClF3N3O3S2/c1-2-29-14(27)5-12-19(28)26(18-11(30-12)3-8(20)6-24-18)7-13-25-16-15(23)9(21)4-10(22)17(16)31-13/h3-4,6,12H,2,5,7H2,1H3
InChIKeyDRLBHINYMONQDU-UHFFFAOYSA-N
XLogP4.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate (CID 22903541) is ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate is CCOC(=O)CC1Sc2cc(Cl)cnc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O.
What is the InChIKey of ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate?
The InChIKey is DRLBHINYMONQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3S2/c1-2-29-14(27)5-12-19(28)26(18-11(30-12)3-8(20)6-24-18)7-13-25-16-15(23)9(21)4-10(22)17(16)31-13/h3-4,6,12H,2,5,7H2,1H3.
What are the key properties of ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate?
ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate has a molecular weight of 487.91 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-3-oxo-4-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrido[3,2-b][1,4]thiazin-2-yl]acetate is sourced from PubChem (CID 22903541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).