(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

C25H32ClFN2O3S2 — CID 154134092

IUPAC(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CSCc3ccc(F)cc3)O[C@H]21
InChIInChI=1S/C25H32ClFN2O3S2/c1-3-28(4-2)11-12-29-19-13-17(26)7-10-21(19)34-24-23(31)22(30)20(32-25(24)29)15-33-14-16-5-8-18(27)9-6-16/h5-10,13,20,22-25,30-31H,3-4,11-12,14-15H2,1-2H3/t20-,22-,23+,24+,25-/m1/s1
InChIKeyPCODLMJCKHLZCS-VCXBPWIGSA-N
MW527.13 g/mol
LogP4.48
Rot. Bonds9

About (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol

(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (PubChem CID 154134092) has the molecular formula C25H32ClFN2O3S2 and a molecular weight of 527.13 g/mol. Its IUPAC name is (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
PubChem CID154134092
Molecular FormulaC25H32ClFN2O3S2
Molecular Weight527.13 g/mol
Exact Mass526.15
IUPAC Name(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CSCc3ccc(F)cc3)O[C@H]21
InChIInChI=1S/C25H32ClFN2O3S2/c1-3-28(4-2)11-12-29-19-13-17(26)7-10-21(19)34-24-23(31)22(30)20(32-25(24)29)15-33-14-16-5-8-18(27)9-6-16/h5-10,13,20,22-25,30-31H,3-4,11-12,14-15H2,1-2H3/t20-,22-,23+,24+,25-/m1/s1
InChIKeyPCODLMJCKHLZCS-VCXBPWIGSA-N
XLogP4.48
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.13
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The IUPAC name of (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol (CID 154134092) is (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The canonical SMILES for (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](O)[C@H](O)[C@@H](CSCc3ccc(F)cc3)O[C@H]21.
What is the InChIKey of (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
The InChIKey is PCODLMJCKHLZCS-VCXBPWIGSA-N. The full InChI is InChI=1S/C25H32ClFN2O3S2/c1-3-28(4-2)11-12-29-19-13-17(26)7-10-21(19)34-24-23(31)22(30)20(32-25(24)29)15-33-14-16-5-8-18(27)9-6-16/h5-10,13,20,22-25,30-31H,3-4,11-12,14-15H2,1-2H3/t20-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol?
(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol has a molecular weight of 527.13 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol is sourced from PubChem (CID 154134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).