N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C21H17ClN4O2S2 — CID 24575753

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H17ClN4O2S2/c22-14-7-5-13(6-8-14)11-15-12-23-20(30-15)25-18(27)9-10-26-19(28)16-3-1-2-4-17(16)24-21(26)29/h1-8,12H,9-11H2,(H,24,29)(H,23,25,27)
InChIKeyOUBQWGVJIDAYBQ-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.79
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 24575753) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID24575753
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H17ClN4O2S2/c22-14-7-5-13(6-8-14)11-15-12-23-20(30-15)25-18(27)9-10-26-19(28)16-3-1-2-4-17(16)24-21(26)29/h1-8,12H,9-11H2,(H,24,29)(H,23,25,27)
InChIKeyOUBQWGVJIDAYBQ-UHFFFAOYSA-N
XLogP4.79
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46693324
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575721
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 16559200
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 17034977
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 3925208
6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
CID 6387894
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705
2-benzylsulfanyl-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23854688
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 26011624
N-(5-benzyl-1,3-thiazol-2-yl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16599674
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]hexanamide
CID 112803513

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 24575753) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ncc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is OUBQWGVJIDAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c22-14-7-5-13(6-8-14)11-15-12-23-20(30-15)25-18(27)9-10-26-19(28)16-3-1-2-4-17(16)24-21(26)29/h1-8,12H,9-11H2,(H,24,29)(H,23,25,27).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 456.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 24575753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).