N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C21H19N5O3S2 — CID 10072616

IUPACN-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCCN1C(=O)CS/C1=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S2/c1-2-25-18(28)13-31-21(25)24-23-17(27)12-30-20-22-16-11-7-6-10-15(16)19(29)26(20)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,27)/b24-21+
InChIKeyFIASODIPSGZQJG-DARPEHSRSA-N
MW453.55 g/mol
LogP2.46
Rot. Bonds6

About N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 10072616) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID10072616
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC NameN-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCCN1C(=O)CS/C1=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S2/c1-2-25-18(28)13-31-21(25)24-23-17(27)12-30-20-22-16-11-7-6-10-15(16)19(29)26(20)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,27)/b24-21+
InChIKeyFIASODIPSGZQJG-DARPEHSRSA-N
XLogP2.46
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133298
methyl 2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetate
CID 18074079
N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 6133483
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135628104
N-(tert-butylcarbamoyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2652620
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 10072616) is N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is CCN1C(=O)CS/C1=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is FIASODIPSGZQJG-DARPEHSRSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-2-25-18(28)13-31-21(25)24-23-17(27)12-30-20-22-16-11-7-6-10-15(16)19(29)26(20)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,27)/b24-21+.
What are the key properties of N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 453.55 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 10072616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).