2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid

C28H28N2O2S2 — CID 143274057

IUPAC2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid
SMILESCCNc1ccccc1SC/C=C(/C=C1\Sc2ccccc2N1CC)c1ccccc1C(=O)O
InChIInChI=1S/C28H28N2O2S2/c1-3-29-23-13-7-9-15-25(23)33-18-17-20(21-11-5-6-12-22(21)28(31)32)19-27-30(4-2)24-14-8-10-16-26(24)34-27/h5-17,19,29H,3-4,18H2,1-2H3,(H,31,32)/b20-17-,27-19-
InChIKeyWCNRGTAOUVGNID-JJCZFYACSA-N
MW488.68 g/mol
LogP7.47
Rot. Bonds9

About 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid

2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid (PubChem CID 143274057) has the molecular formula C28H28N2O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid
PubChem CID143274057
Molecular FormulaC28H28N2O2S2
Molecular Weight488.68 g/mol
Exact Mass488.16
IUPAC Name2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid
SMILESCCNc1ccccc1SC/C=C(/C=C1\Sc2ccccc2N1CC)c1ccccc1C(=O)O
InChIInChI=1S/C28H28N2O2S2/c1-3-29-23-13-7-9-15-25(23)33-18-17-20(21-11-5-6-12-22(21)28(31)32)19-27-30(4-2)24-14-8-10-16-26(24)34-27/h5-17,19,29H,3-4,18H2,1-2H3,(H,31,32)/b20-17-,27-19-
InChIKeyWCNRGTAOUVGNID-JJCZFYACSA-N
XLogP7.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid?
The IUPAC name of 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid (CID 143274057) is 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid.
What is the SMILES notation for 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid?
The canonical SMILES for 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid is CCNc1ccccc1SC/C=C(/C=C1\Sc2ccccc2N1CC)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid?
The InChIKey is WCNRGTAOUVGNID-JJCZFYACSA-N. The full InChI is InChI=1S/C28H28N2O2S2/c1-3-29-23-13-7-9-15-25(23)33-18-17-20(21-11-5-6-12-22(21)28(31)32)19-27-30(4-2)24-14-8-10-16-26(24)34-27/h5-17,19,29H,3-4,18H2,1-2H3,(H,31,32)/b20-17-,27-19-.
What are the key properties of 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid?
2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid has a molecular weight of 488.68 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,1Z)-4-[2-(ethylamino)phenyl]sulfanyl-1-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-en-2-yl]benzoic acid is sourced from PubChem (CID 143274057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).