(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C27H34N6O5S — CID 58813013

IUPAC(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=O)/c(=C\Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)s/c1=C(/C#N)C(=O)O
InChIInChI=1S/C27H34N6O5S/c1-5-33-23(35)21(39-24(33)20(15-28)25(36)37)16-30-18-12-17(13-19(14-18)31-26(38)27(2,3)4)22(34)29-8-11-32-9-6-7-10-32/h12-14,16,30H,5-11H2,1-4H3,(H,29,34)(H,31,38)(H,36,37)/b21-16+,24-20-
InChIKeyMMGQAJSYQDGELQ-OQLSJMBCSA-N
MW554.67 g/mol
LogP1.35
Rot. Bonds9

About (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 58813013) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
PubChem CID58813013
Molecular FormulaC27H34N6O5S
Molecular Weight554.67 g/mol
Exact Mass554.23
IUPAC Name(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
SMILESCCn1c(=O)/c(=C\Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)s/c1=C(/C#N)C(=O)O
InChIInChI=1S/C27H34N6O5S/c1-5-33-23(35)21(39-24(33)20(15-28)25(36)37)16-30-18-12-17(13-19(14-18)31-26(38)27(2,3)4)22(34)29-8-11-32-9-6-7-10-32/h12-14,16,30H,5-11H2,1-4H3,(H,29,34)(H,31,38)(H,36,37)/b21-16+,24-20-
InChIKeyMMGQAJSYQDGELQ-OQLSJMBCSA-N
XLogP1.35
TPSA156.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 58813013) is (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCn1c(=O)/c(=C\Nc2cc(NC(=O)C(C)(C)C)cc(C(=O)NCCN3CCCC3)c2)s/c1=C(/C#N)C(=O)O.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
The InChIKey is MMGQAJSYQDGELQ-OQLSJMBCSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-5-33-23(35)21(39-24(33)20(15-28)25(36)37)16-30-18-12-17(13-19(14-18)31-26(38)27(2,3)4)22(34)29-8-11-32-9-6-7-10-32/h12-14,16,30H,5-11H2,1-4H3,(H,29,34)(H,31,38)(H,36,37)/b21-16+,24-20-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?
(2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 554.67 g/mol, XLogP of 1.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-5-[[3-(2,2-dimethylpropanoylamino)-5-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 58813013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).