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

C21H17ClN4O2S2 — CID 46693324

IUPACN-[5-[(3-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(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C21H17ClN4O2S2/c22-14-5-3-4-13(10-14)11-15-12-23-20(30-15)25-18(27)8-9-26-19(28)16-6-1-2-7-17(16)24-21(26)29/h1-7,10,12H,8-9,11H2,(H,24,29)(H,23,25,27)
InChIKeyZUVXVYKRGQSLSJ-UHFFFAOYSA-N
MW456.98 g/mol
LogP4.79
Rot. Bonds6

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

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 46693324) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID46693324
Molecular FormulaC21H17ClN4O2S2
Molecular Weight456.98 g/mol
Exact Mass456.05
IUPAC NameN-[5-[(3-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(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C21H17ClN4O2S2/c22-14-5-3-4-13(10-14)11-15-12-23-20(30-15)25-18(27)8-9-26-19(28)16-6-1-2-7-17(16)24-21(26)29/h1-7,10,12H,8-9,11H2,(H,24,29)(H,23,25,27)
InChIKeyZUVXVYKRGQSLSJ-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-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24575753
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46693246
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 30179121
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 42353568
N-(3-chlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4973826
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1H-indazole-3-carboxamide
CID 42353684
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
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-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-4-thiophen-2-ylbutanamide
CID 42027543
N-(3,5-dichlorophenyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4904089
3-ethyl-4-oxo-2-sulfanylidene-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1H-quinazoline-7-carboxamide
CID 37038281
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 46693324) is N-[5-[(3-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-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[5-[(3-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(Cc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is ZUVXVYKRGQSLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c22-14-5-3-4-13(10-14)11-15-12-23-20(30-15)25-18(27)8-9-26-19(28)16-6-1-2-7-17(16)24-21(26)29/h1-7,10,12H,8-9,11H2,(H,24,29)(H,23,25,27).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[5-[(3-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-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 46693324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).