7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

C24H22N4O2S2 — CID 27782553

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C24H22N4O2S2/c1-2-11-28-23(30)17-8-7-16(14-19(17)26-24(28)31)22(29)27-12-9-15(10-13-27)21-25-18-5-3-4-6-20(18)32-21/h2-8,14-15H,1,9-13H2,(H,26,31)
InChIKeyCRRYGUVZJNSWPY-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.87
Rot. Bonds4

About 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27782553) has the molecular formula C24H22N4O2S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27782553
Molecular FormulaC24H22N4O2S2
Molecular Weight462.60 g/mol
Exact Mass462.12
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O
InChIInChI=1S/C24H22N4O2S2/c1-2-11-28-23(30)17-8-7-16(14-19(17)26-24(28)31)22(29)27-12-9-15(10-13-27)21-25-18-5-3-4-6-20(18)32-21/h2-8,14-15H,1,9-13H2,(H,26,31)
InChIKeyCRRYGUVZJNSWPY-UHFFFAOYSA-N
XLogP4.87
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52659839
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
3H-benzimidazol-5-yl-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 21007825
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-iodophenyl)methanone
CID 25485731
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55722381
6-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 27782413
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 30496869
1-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 27782574
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (CID 27782553) is 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is C=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CRRYGUVZJNSWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S2/c1-2-11-28-23(30)17-8-7-16(14-19(17)26-24(28)31)22(29)27-12-9-15(10-13-27)21-25-18-5-3-4-6-20(18)32-21/h2-8,14-15H,1,9-13H2,(H,26,31).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 462.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27782553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).