2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

C27H29N5O2S2 — CID 72639881

IUPAC2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C27H29N5O2S2/c1-4-29-20-12-11-19(17(2)33)14-21(20)30-27-32(16-18-8-7-13-28-15-18)25(34)24(36-27)26-31(3)22-9-5-6-10-23(22)35-26/h7-8,11-15,29H,4-6,9-10,16H2,1-3H3/b26-24?,30-27-
InChIKeyCHZUIGYPRFKHHY-AXEVQPOUSA-N
MW519.70 g/mol
LogP6.11
Rot. Bonds6

About 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one

2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 72639881) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID72639881
Molecular FormulaC27H29N5O2S2
Molecular Weight519.70 g/mol
Exact Mass519.18
IUPAC Name2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
SMILESCCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1
InChIInChI=1S/C27H29N5O2S2/c1-4-29-20-12-11-19(17(2)33)14-21(20)30-27-32(16-18-8-7-13-28-15-18)25(34)24(36-27)26-31(3)22-9-5-6-10-23(22)35-26/h7-8,11-15,29H,4-6,9-10,16H2,1-3H3/b26-24?,30-27-
InChIKeyCHZUIGYPRFKHHY-AXEVQPOUSA-N
XLogP6.11
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one (CID 72639881) is 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is CCNc1ccc(C(C)=O)cc1/N=C1\SC(=C2SC3=C(CCCC3)N2C)C(=O)N1Cc1cccnc1.
What is the InChIKey of 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is CHZUIGYPRFKHHY-AXEVQPOUSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-4-29-20-12-11-19(17(2)33)14-21(20)30-27-32(16-18-8-7-13-28-15-18)25(34)24(36-27)26-31(3)22-9-5-6-10-23(22)35-26/h7-8,11-15,29H,4-6,9-10,16H2,1-3H3/b26-24?,30-27-.
What are the key properties of 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one?
2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 519.70 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-2-(ethylamino)phenyl]imino-5-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene)-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 72639881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).