(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate

C24H29N3O5S2 — CID 6438117

IUPAC(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate
SMILESCC(C)N(CCSC(=O)N1c2ccccc2Sc2ncccc21)C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3OS2.C4H4O4/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19;5-3(6)1-2-4(7)8/h5-11,14-15H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYCLQWYCDIDLRJN-BTJKTKAUSA-N
MW503.65 g/mol
LogP5.37
Rot. Bonds7

About (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate

(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate (PubChem CID 6438117) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate
PubChem CID6438117
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate
SMILESCC(C)N(CCSC(=O)N1c2ccccc2Sc2ncccc21)C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H25N3OS2.C4H4O4/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19;5-3(6)1-2-4(7)8/h5-11,14-15H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYCLQWYCDIDLRJN-BTJKTKAUSA-N
XLogP5.37
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate?
The IUPAC name of (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate (CID 6438117) is (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate.
What is the SMILES notation for (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate?
The canonical SMILES for (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate is CC(C)N(CCSC(=O)N1c2ccccc2Sc2ncccc21)C(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate?
The InChIKey is YCLQWYCDIDLRJN-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H25N3OS2.C4H4O4/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19;5-3(6)1-2-4(7)8/h5-11,14-15H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate?
(Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate has a molecular weight of 503.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;S-[2-[di(propan-2-yl)amino]ethyl] pyrido[2,3-b][1,4]benzothiazine-5-carbothioate is sourced from PubChem (CID 6438117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).