3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one

C21H17ClN4O4S — CID 45258317

IUPAC3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one
SMILESCCOc1ccc2nc3sc(N4C(=O)C(Cl)C4c4ccc(O)c(OC)c4)nnc-3c2c1
InChIInChI=1S/C21H17ClN4O4S/c1-3-30-11-5-6-13-12(9-11)17-19(23-13)31-21(25-24-17)26-18(16(22)20(26)28)10-4-7-14(27)15(8-10)29-2/h4-9,16,18,27H,3H2,1-2H3
InChIKeyDQPQUZJTNWHKPA-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.00
Rot. Bonds5

About 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one

3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one (PubChem CID 45258317) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one
PubChem CID45258317
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC Name3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one
SMILESCCOc1ccc2nc3sc(N4C(=O)C(Cl)C4c4ccc(O)c(OC)c4)nnc-3c2c1
InChIInChI=1S/C21H17ClN4O4S/c1-3-30-11-5-6-13-12(9-11)17-19(23-13)31-21(25-24-17)26-18(16(22)20(26)28)10-4-7-14(27)15(8-10)29-2/h4-9,16,18,27H,3H2,1-2H3
InChIKeyDQPQUZJTNWHKPA-UHFFFAOYSA-N
XLogP4.00
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one?
The IUPAC name of 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one (CID 45258317) is 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one?
The canonical SMILES for 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one is CCOc1ccc2nc3sc(N4C(=O)C(Cl)C4c4ccc(O)c(OC)c4)nnc-3c2c1.
What is the InChIKey of 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one?
The InChIKey is DQPQUZJTNWHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-3-30-11-5-6-13-12(9-11)17-19(23-13)31-21(25-24-17)26-18(16(22)20(26)28)10-4-7-14(27)15(8-10)29-2/h4-9,16,18,27H,3H2,1-2H3.
What are the key properties of 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one?
3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one has a molecular weight of 456.91 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(8-ethoxy-[1,3,4]thiadiazino[6,5-b]indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 45258317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).